1-cyclopropyl-N-methyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 642993
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(no2)c2ccncc2)C)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H19N5O3/c1-21(17(24)12-8-15(23)22(9-12)13-2-3-13)10-14-19-16(20-25-14)11-4-6-18-7-5-11/h4-7,12-13H,2-3,8-10H2,1H3
• InChIKey: ASZOGGDPNZSQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-5-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-5-oxo-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.030826895
• LogD (pH = 7.4): 0.031369075
• Log P: 0.031375993
• 摩尔折射率: 99.8772 cm^3
• 极化性: 34.253754 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.82
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5