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

• ChemBase编号: 519660
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nc(cc1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CCn1ccc(n1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-14-5-9-24(22-14)10-7-18(25)21-17-12-19(26)23(13-17)8-6-15-3-2-4-16(20)11-15/h2-5,9,11,17H,6-8,10,12-13H2,1H3,(H,21,25)
• InChIKey: YUYRBCFGYGDJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.727487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5239573
• LogD (pH = 7.4): 1.5250187
• Log P: 1.5250323
• 摩尔折射率: 111.329 cm^3
• 极化性: 38.645683 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7