N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 837824
• 分子式: C21H22ClN5O
• 平均质量: 395.88528
• 单一同位素质量: 395.15128803
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN5O/c22-18-7-5-15(6-8-18)19-17(14-25-26-19)13-24-21(28)20(27-10-1-2-11-27)16-4-3-9-23-12-16/h3-9,12,14,20H,1-2,10-11,13H2,(H,24,28)(H,25,26)
• InChIKey: VPYHQQYTFIBWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.508251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0895098
• LogD (pH = 7.4): 2.6272013
• Log P: 2.8752182
• 摩尔折射率: 110.4026 cm^3
• 极化性: 43.531876 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6