1-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea

• ChemBase编号: 845261
• 分子式: C16H18N8OS
• 平均质量: 370.43212
• 单一同位素质量: 370.13242824
• SMILES: c12nc(cn1CCS2)CNC(=O)Nc1cc(n2nnnc2)cc(c1C)C
• Canonical SMILES: O=C(Nc1cc(cc(c1C)C)n1cnnn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H18N8OS/c1-10-5-13(24-9-18-21-22-24)6-14(11(10)2)20-15(25)17-7-12-8-23-3-4-26-16(23)19-12/h5-6,8-9H,3-4,7H2,1-2H3,(H2,17,20,25)
• InChIKey: ZBPZHRLHNQUAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• IUPAC传统名: 1-[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.410878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9157912
• LogD (pH = 7.4): 1.9572052
• Log P: 1.9577616
• 摩尔折射率: 103.92 cm^3
• 极化性: 37.58511 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.54
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4