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

• ChemBase编号: 396102
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C19H25ClN4O/c1-2-5-16-12-17(23-22-16)19(25)21-13-18(24-10-3-4-11-24)14-6-8-15(20)9-7-14/h6-9,12,18H,2-5,10-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: JHMXPYQVQPDPCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4709164
• LogD (pH = 7.4): 3.0608401
• Log P: 3.3609488
• 摩尔折射率: 102.0651 cm^3
• 极化性: 38.72421 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.7
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7