3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide

• ChemBase编号: 382333
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)CCc2c(ncs2)C)ccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H16N6OS/c1-10-13(23-9-17-10)5-6-14(22)16-8-11-3-2-4-12(7-11)15-18-20-21-19-15/h2-4,7,9H,5-6,8H2,1H3,(H,16,22)(H,18,19,20,21)
• InChIKey: VRGSFALOWCEBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.2931676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3101884
• LogD (pH = 7.4): -0.19852036
• Log P: 1.2964815
• 摩尔折射率: 100.3983 cm^3
• 极化性: 33.390133 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.42
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6