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

• ChemBase编号: 571464
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)N1CCCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H23ClN4O/c1-13(19(25)23-9-2-3-10-23)24-11-8-17-16(12-24)18(22-21-17)14-4-6-15(20)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,21,22)
• InChIKey: MVYPUTWKJVNQEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8893148
• LogD (pH = 7.4): 2.4297528
• Log P: 2.6800897
• 摩尔折射率: 100.8897 cm^3
• 极化性: 39.55543 Å^3
• 极化表面积: 52.23 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: 3.23
• LOG S: -4.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3