2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 503022
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C16H17N7OS/c1-10-17-14(21-19-10)12-8-5-9-23(12)16(24)18-15-13(20-22-25-15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,18,24)(H,17,19,21)
• InChIKey: VURJYCIJLMAHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.300112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.48742
• LogD (pH = 7.4): 2.4378002
• Log P: 2.488138
• 摩尔折射率: 96.325 cm^3
• 极化性: 36.336365 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.26
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3