N-(5-propyl-4H-1,2,4-triazol-3-yl)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 375916
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1c(onc1c1ccncc1)C1N(C(=O)Nc2[nH]c(nn2)CCC)CCC1
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H20N8O2/c1-2-4-13-19-16(23-22-13)21-17(26)25-10-3-5-12(25)15-20-14(24-27-15)11-6-8-18-9-7-11/h6-9,12H,2-5,10H2,1H3,(H2,19,21,22,23,26)
• InChIKey: WEXVPQXWFOYXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-propyl-4H-1,2,4-triazol-3-yl)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-propyl-4H-1,2,4-triazol-3-yl)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• 别名: N-(5-propyl-4H-1,2,4-triazol-3-yl)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.663509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6142863
• LogD (pH = 7.4): 1.5951399
• Log P: 1.6154393
• 摩尔折射率: 110.8002 cm^3
• 极化性: 36.687725 Å^3
• 极化表面积: 125.72 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: 7
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 125.72 Å^2
• 可自由旋转的化学键: 5