3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide

• ChemBase编号: 778954
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)CCc1nc(n[nH]1)C
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1cccc(c1)C)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-4-3-5-13(10-11)25-9-8-16-22-23-17(26-16)19-15(24)7-6-14-18-12(2)20-21-14/h3-5,10H,6-9H2,1-2H3,(H,18,20,21)(H,19,23,24)
• InChIKey: MVBDGQZVHBJUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}propanamide
• 别名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.257778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2463093
• LogD (pH = 7.4): 2.2406924
• Log P: 2.2465112
• 摩尔折射率: 102.1031 cm^3
• 极化性: 36.97301 Å^3
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 8