N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 680969
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C20H27ClN4O/c1-14-18(15(2)24-23-14)9-10-20(26)22-13-19(25-11-3-4-12-25)16-5-7-17(21)8-6-16/h5-8,19H,3-4,9-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: DTGWZNIPYQXRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.814222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83264166
• LogD (pH = 7.4): 2.5094497
• Log P: 2.9201386
• 摩尔折射率: 106.7618 cm^3
• 极化性: 40.692123 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: 2.8
• LOG S: -4.33
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7