5-(1,3-diphenyl-1H-pyrazole-5-carbonyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 612395
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(n(nc(c1)c1ccccc1)c1ccccc1)C(=O)N1Cc2c(nn(c2CC1)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C28H30N6O3/c1-32-24-14-16-33(19-22(24)26(31-32)27(35)29-15-9-17-37-2)28(36)25-18-23(20-10-5-3-6-11-20)30-34(25)21-12-7-4-8-13-21/h3-8,10-13,18H,9,14-17,19H2,1-2H3,(H,29,35)
• InChIKey: HASJPWXLRQGKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-diphenyl-1H-pyrazole-5-carbonyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,5-diphenylpyrazole-3-carbonyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,3-diphenyl-1H-pyrazol-5-yl)carbonyl]-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.003618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6667995
• LogD (pH = 7.4): 2.6668057
• Log P: 2.6668057
• 摩尔折射率: 154.2587 cm^3
• 极化性: 55.046516 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.29
• LOG S: -7.8
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7