N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 485430
• 分子式: C14H23N7OS
• 平均质量: 337.44372
• 单一同位素质量: 337.16847939
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C14H23N7OS/c1-10(2)19(4)6-12-16-17-18-21(12)8-14(22)20(5)7-13-15-11(3)9-23-13/h9-10H,6-8H2,1-5H3
• InChIKey: HVBYCPSPMYARFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.208285
• LogD (pH = 7.4): -0.20650315
• Log P: -0.15314676
• 摩尔折射率: 102.0114 cm^3
• 极化性: 33.899628 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.17
• LOG S: -0.52
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6