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

• ChemBase编号: 576799
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c12c(n[nH]c2CCN(C(=O)C(N)(C(C)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(C(C)C)(N)C
• InChI: InChI=1S/C18H23ClN4O/c1-11(2)18(3,20)17(24)23-9-8-15-14(10-23)16(22-21-15)12-4-6-13(19)7-5-12/h4-7,11H,8-10,20H2,1-3H3,(H,21,22)
• InChIKey: PTCDKURRKVCIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,3-dimethylbutan-1-one
• IUPAC传统名: 2-amino-1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,3-dimethylbutan-1-one
• 别名: (1-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1,2-dimethylpropyl)amine

理论计算性质

JChem

• Acid pKa: 14.064754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.05234922
• LogD (pH = 7.4): 1.4093266
• Log P: 2.778925
• 摩尔折射率: 96.9883 cm^3
• 极化性: 38.521835 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 3.08
• LOG S: -4.36
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3