N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 770583
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cn(nc1)C)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C18H21ClN4O2/c1-22-10-13(9-20-22)6-7-17(24)21-15-8-18(25)23(12-15)11-14-4-2-3-5-16(14)19/h2-5,9-10,15H,6-8,11-12H2,1H3,(H,21,24)
• InChIKey: YXYUEQFEAUSQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.658127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4722185
• LogD (pH = 7.4): 1.4723204
• Log P: 1.4723217
• 摩尔折射率: 107.1071 cm^3
• 极化性: 36.81152 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6