N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 455390
• 分子式: C17H20ClN5O2S
• 平均质量: 393.891
• 单一同位素质量: 393.10262359
• SMILES: n1(c(nnc1)SCC(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CSc1nncn1C
• InChI: InChI=1S/C17H20ClN5O2S/c1-22-11-19-21-17(22)26-10-15(24)20-14-8-16(25)23(9-14)6-5-12-3-2-4-13(18)7-12/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,20,24)
• InChIKey: AKYCLKVOHMVRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.328825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8745529
• LogD (pH = 7.4): 0.8746753
• Log P: 0.8746769
• 摩尔折射率: 103.5822 cm^3
• 极化性: 39.048157 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7