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

• ChemBase编号: 674275
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C17H19N7OS/c1-11-18-15(22-20-11)13-7-9-24(10-8-13)17(25)19-16-14(21-23-26-16)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,19,25)(H,18,20,22)
• InChIKey: GOULTWSJUKVUQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.966052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4719207
• LogD (pH = 7.4): 2.460823
• Log P: 2.4721746
• 摩尔折射率: 101.336 cm^3
• 极化性: 38.17307 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: 1.03
• LOG S: -2.77
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3