1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 498489
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)CC1COCCO1
• InChI: InChI=1S/C23H25N5O3/c1-15-20(22(29)27(2)13-18-14-30-9-10-31-18)12-25-28(15)23-24-11-17-8-7-16-5-3-4-6-19(16)21(17)26-23/h3-6,11-12,18H,7-10,13-14H2,1-2H3
• InChIKey: SOGLQGIYJTZXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
• Synonyms: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7023683
• LogD (pH = 7.4): 2.7023773
• Log P: 2.7023773
• Molar Refractivity: 117.8841 cm^3
• Polarizability: 45.010765 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.9
• LOG S: -3.96
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4