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

• ChemBase编号: 713887
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C19H25ClN4O/c1-3-16-13(2)18(23-22-16)19(25)21-12-17(24-10-4-5-11-24)14-6-8-15(20)9-7-14/h6-9,17H,3-5,10-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: CHZYADQFFGJDFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.813551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5088409
• LogD (pH = 7.4): 3.1150937
• Log P: 3.4298015
• 摩尔折射率: 102.5053 cm^3
• 极化性: 38.648193 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: 2.12
• LOG S: -3.64
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6