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

• ChemBase编号: 680002
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2,23)8-6-13-4-3-5-14(10-13)17(22)21-9-7-16-15(12-21)11-19-20-16/h3-5,10-11,23H,6-9,12H2,1-2H3,(H,19,20)
• InChIKey: PLLPQQKUIUZSML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.635754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0325847
• LogD (pH = 7.4): 2.032638
• Log P: 2.032639
• 摩尔折射率: 91.1905 cm^3
• 极化性: 34.103004 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4