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

• ChemBase编号: 402407
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1(nnnc1)c1ccc(NC(=O)NCc2sc(nc2C)CCC)cc1
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C16H19N7OS/c1-3-4-15-19-11(2)14(25-15)9-17-16(24)20-12-5-7-13(8-6-12)23-10-18-21-22-23/h5-8,10H,3-4,9H2,1-2H3,(H2,17,20,24)
• InChIKey: UCOWMPXQPPHNJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0525594
• LogD (pH = 7.4): 2.0537407
• Log P: 2.0537558
• 摩尔折射率: 99.2945 cm^3
• 极化性: 36.281315 Å^3
• 极化表面积: 97.62 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: 2.16
• LOG S: -3.65
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6