1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 789049
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2ncc(c2)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C19H20ClN5O/c1-12-9-21-25(10-12)13(2)19(26)24-8-7-17-16(11-24)18(23-22-17)14-3-5-15(20)6-4-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,22,23)
• InChIKey: SUTOWZPZFCEALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9984612
• LogD (pH = 7.4): 2.9986475
• Log P: 2.99865
• 摩尔折射率: 113.3632 cm^3
• 极化性: 39.636044 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3