N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 570977
• 分子式: C19H18N6OS2
• 平均质量: 410.51582
• 单一同位素质量: 410.09835123
• SMILES: n1(nnnc1)c1cc(C(=O)NC(c2nc(sc2)C)C)cc(c2scc(c2)C)c1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)n1cnnn1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C19H18N6OS2/c1-11-4-18(28-8-11)14-5-15(7-16(6-14)25-10-20-23-24-25)19(26)21-12(2)17-9-27-13(3)22-17/h4-10,12H,1-3H3,(H,21,26)
• InChIKey: ANVMJLBYUIKPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.9472065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.178492
• LogD (pH = 7.4): 3.1793373
• Log P: 3.179348
• 摩尔折射率: 112.2687 cm^3
• 极化性: 42.670437 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.62
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5