N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 412002
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1(c(nnn1)CNC(=O)c1nc(sc1)CCC)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H16N6OS/c1-2-6-14-17-12(10-23-14)15(22)16-9-13-18-19-20-21(13)11-7-4-3-5-8-11/h3-5,7-8,10H,2,6,9H2,1H3,(H,16,22)
• InChIKey: VYAFMPUIQURDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3491745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1954362
• LogD (pH = 7.4): 2.1954384
• Log P: 2.1954384
• 摩尔折射率: 89.4126 cm^3
• 极化性: 33.194126 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6