1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 511256
• Molecular Formular: C29H32N6O3
• Molecular Mass: 512.60278
• Monoisotopic Mass: 512.25358891
• SMILES: n1(c(c(cn1)C(=O)NCC1CCN(CC1)CCOC)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C29H32N6O3/c1-37-16-14-34-12-10-20(11-13-34)17-30-28(36)24-19-32-35(27(24)25-7-4-15-38-25)29-31-18-22-9-8-21-5-2-3-6-23(21)26(22)33-29/h2-7,15,18-20H,8-14,16-17H2,1H3,(H,30,36)
• InChIKey: VTRLRYAJIASPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrazole-4-carboxamide
• Synonyms: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37760836
• LogD (pH = 7.4): 1.9935423
• Log P: 3.5527534
• Molar Refractivity: 146.7667 cm^3
• Polarizability: 57.43401 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.98
• LOG S: -6.28
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7