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

• ChemBase编号: 451120
• 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)N(Cc2nc(cs2)C)C)c(cc1)C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C16H19N7OS/c1-10-5-6-12(15-19-21-23(4)20-15)7-13(10)18-16(24)22(3)8-14-17-11(2)9-25-14/h5-7,9H,8H2,1-4H3,(H,18,24)
• InChIKey: PUMNQNGOJZSPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.234205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8957872
• LogD (pH = 7.4): 2.8959322
• Log P: 2.8959346
• 摩尔折射率: 120.75 cm^3
• 极化性: 36.210243 Å^3

Provided by Chembridge

• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.91