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

• ChemBase编号: 510667
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O/c1-4-18-17-14-23(12-10-19(17)22-21-18)13-16-7-5-15(6-8-16)9-11-20(2,3)24/h5-8,24H,4,9-14H2,1-3H3,(H,21,22)
• InChIKey: JCLSMVKULDZHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-ethyl-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-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{4-[(3-ethyl-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: 14.693624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88324505
• LogD (pH = 7.4): 2.6169739
• Log P: 3.1694257
• 摩尔折射率: 100.6455 cm^3
• 极化性: 38.17149 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: 2.95
• LOG S: -3.1
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6