4-{5-[(2S)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 365403
• 分子式: C20H17N7O2
• 平均质量: 387.39468
• 单一同位素质量: 387.14437282
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(C(=O)c2cc(n3cnnc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccncc1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H17N7O2/c28-20(15-3-1-4-16(11-15)26-12-22-23-13-26)27-10-2-5-17(27)19-24-18(25-29-19)14-6-8-21-9-7-14/h1,3-4,6-9,11-13,17H,2,5,10H2/t17-/m0/s1
• InChIKey: HOFATTCXCUIJKP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2S)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(2S)-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-(5-{(2S)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1952142
• LogD (pH = 7.4): 1.1958888
• Log P: 1.1958973
• 摩尔折射率: 128.1906 cm^3
• 极化性: 40.103348 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.63
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 4