4-[4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 497396
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(CCC(O)(C)C)cc1)C1CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCc2c(C1)c(n[nH]2)C1CC1)(O)C
• InChI: InChI=1S/C21H29N3O/c1-21(2,25)11-9-15-3-5-16(6-4-15)13-24-12-10-19-18(14-24)20(23-22-19)17-7-8-17/h3-6,17,25H,7-14H2,1-2H3,(H,22,23)
• InChIKey: VVVNFUFRJYMFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0189202
• LogD (pH = 7.4): 2.738406
• Log P: 3.248686
• 摩尔折射率: 103.4178 cm^3
• 极化性: 39.28148 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.24
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6