2-methyl-4-{4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 320029
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-14(2)19-17-13-24(12-10-18(17)22-23-19)20(25)16-7-5-15(6-8-16)9-11-21(3,4)26/h5-8,14,26H,9-13H2,1-4H3,(H,22,23)
• InChIKey: CWLBYARWPSRWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 4-(4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-{4-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.363521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.068521
• LogD (pH = 7.4): 3.0690014
• Log P: 3.0690076
• 摩尔折射率: 105.5491 cm^3
• 极化性: 39.54421 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5