4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 401514
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(=O)N(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C18H21ClN4O2/c1-22(2)16(24)7-8-17(25)23-10-9-15-14(11-23)18(21-20-15)12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,20,21)
• InChIKey: LDPGFOHUCGTDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.064763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2792091
• LogD (pH = 7.4): 1.2793005
• Log P: 1.2793018
• 摩尔折射率: 97.9347 cm^3
• 极化性: 38.209393 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.64
• LOG S: -3.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4