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

• ChemBase编号: 517265
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(N1CCCC1)c1ccc(cc1)Cl)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C20H27ClN4O/c1-14-15(2)23-24-18(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: XXDUJDHKXUDWAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.98369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0917965
• LogD (pH = 7.4): 2.7654572
• Log P: 3.1761057
• 摩尔折射率: 106.7877 cm^3
• 极化性: 40.695103 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