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

• ChemBase编号: 408884
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: n1(nnnc1)c1cc(C(=O)N(CCc2ncccc2)C)cc(c2scc(c2)C)c1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)n1cnnn1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H20N6OS/c1-15-9-20(29-13-15)16-10-17(12-19(11-16)27-14-23-24-25-27)21(28)26(2)8-6-18-5-3-4-7-22-18/h3-5,7,9-14H,6,8H2,1-2H3
• InChIKey: DODCNXQBZJBXJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0277696
• LogD (pH = 7.4): 3.0711582
• Log P: 3.0717428
• 摩尔折射率: 115.5649 cm^3
• 极化性: 44.068455 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.53
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6