N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 553690
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H23ClN4O/c20-15-7-5-14(6-8-15)18(24-9-1-2-10-24)12-21-19(25)17-11-16(22-23-17)13-3-4-13/h5-8,11,13,18H,1-4,9-10,12H2,(H,21,25)(H,22,23)
• InChIKey: HHTCHNLJKHJPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.380532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3531595
• LogD (pH = 7.4): 2.9069648
• Log P: 3.173654
• 摩尔折射率: 100.3393 cm^3
• 极化性: 38.003067 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6