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

• ChemBase编号: 503556
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1cnnc1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CCn1cnnc1
• InChI: InChI=1S/C17H20ClN5O2/c18-14-3-1-2-13(8-14)4-7-23-10-15(9-17(23)25)21-16(24)5-6-22-11-19-20-12-22/h1-3,8,11-12,15H,4-7,9-10H2,(H,21,24)
• InChIKey: XWLFACPZFCDEEE-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-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.563622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11028083
• LogD (pH = 7.4): 0.110552885
• Log P: 0.11055638
• 摩尔折射率: 95.9018 cm^3
• 极化性: 36.047306 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.31
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7