2-methoxy-N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase ID: 381093
• Molecular Formular: C25H34N6O2
• Molecular Mass: 450.57646
• Monoisotopic Mass: 450.27432436
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CCC)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC)C
• InChI: InChI=1S/C25H34N6O2/c1-4-14-30-18-21(19(2)28-30)17-29-15-11-22(12-16-29)31-23(10-13-26-31)27-25(32)24(33-3)20-8-6-5-7-9-20/h5-10,13,18,22,24H,4,11-12,14-17H2,1-3H3,(H,27,32)
• InChIKey: JAKKQGDBFVISQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC Traditional name: 2-methoxy-N-(2-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• Synonyms: 2-methoxy-N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12536028
• LogD (pH = 7.4): 1.8972393
• Log P: 2.680255
• Molar Refractivity: 152.7202 cm^3
• Polarizability: 49.51232 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.27
• LOG S: -5.57
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6