(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[4-(1H-imidazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 730222
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(onc1C1CC1)[C@H]1N(C(=O)Nc2ccc(n3cncc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C1CC1)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H20N6O2/c26-19(21-14-5-7-15(8-6-14)24-11-9-20-12-24)25-10-1-2-16(25)18-22-17(23-27-18)13-3-4-13/h5-9,11-13,16H,1-4,10H2,(H,21,26)/t16-/m0/s1
• InChIKey: LLFNNKIAGMIXLE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[4-(1H-imidazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[4-(imidazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[4-(1H-imidazol-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1250398
• LogD (pH = 7.4): 2.659123
• Log P: 2.6950133
• 摩尔折射率: 111.2051 cm^3
• 极化性: 37.66412 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.69937
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.21
• LOG S: -3.35
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5