N-cyclopropyl-5-{[4-(dimethylamino)phenyl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 557640
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(N(C)C)cc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)N(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C28H35N5O2/c1-31(2)23-10-4-21(5-11-23)18-32-16-15-26-25(19-32)27(28(34)29-22-8-9-22)30-33(26)17-14-20-6-12-24(35-3)13-7-20/h4-7,10-13,22H,8-9,14-19H2,1-3H3,(H,29,34)
• InChIKey: UIZBYLIDWTYZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{[4-(dimethylamino)phenyl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{[4-(dimethylamino)phenyl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[4-(dimethylamino)benzyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.917466
• LogD (pH = 7.4): 3.4539688
• Log P: 3.687402
• 摩尔折射率: 152.4879 cm^3
• 极化性: 52.905712 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.66
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7