3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 615788
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCCc2c(ncs2)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NCCc1scnc1C
• InChI: InChI=1S/C16H19N7OS/c1-10-4-5-12(15-20-22-23(3)21-15)8-13(10)19-16(24)17-7-6-14-11(2)18-9-25-14/h4-5,8-9H,6-7H2,1-3H3,(H2,17,19,24)
• InChIKey: GPLGBAPJJMKSAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9116216
• LogD (pH = 7.4): 2.91199
• Log P: 2.911995
• 摩尔折射率: 121.1758 cm^3
• 极化性: 36.209698 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5