4-(3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 696578
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(CCC(O)(C)C)ccc1)C1CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-22(2,27)11-9-15-5-3-8-17(13-15)21(26)25-12-10-19-18(14-25)20(24-23-19)16-6-4-7-16/h3,5,8,13,16,27H,4,6-7,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: AASHRMBIZOZCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-{3-[(3-cyclobutyl-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: 14.332177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0494187
• LogD (pH = 7.4): 3.049845
• Log P: 3.0498505
• 摩尔折射率: 108.3479 cm^3
• 极化性: 40.657494 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: 2.17
• LOG S: -3.73
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5