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

• ChemBase编号: 847698
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(nnnc1)c1c(NC(=O)NCCc2nc(sc2)C(C)C)cc(cc1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1n1cnnn1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H21N7OS/c1-11(2)16-20-13(9-26-16)6-7-18-17(25)21-14-8-12(3)4-5-15(14)24-10-19-22-23-24/h4-5,8-11H,6-7H2,1-3H3,(H2,18,21,25)
• InChIKey: ZGJYHCLJEHKWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7190847
• LogD (pH = 7.4): 2.720251
• Log P: 2.72027
• 摩尔折射率: 104.1108 cm^3
• 极化性: 38.1247 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: 2.39
• LOG S: -3.95
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6