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

• ChemBase编号: 699385
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(Cc2nc(sc2)C(C)C)C)cc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H21N7OS/c1-11(2)16-18-14(10-26-16)9-23(4)17(25)19-13-5-7-15(8-6-13)24-12(3)20-21-22-24/h5-8,10-11H,9H2,1-4H3,(H,19,25)
• InChIKey: LYAAZIVDEWHPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.315983
• LogD (pH = 7.4): 2.316569
• Log P: 2.3165765
• 摩尔折射率: 103.7076 cm^3
• 极化性: 38.11797 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5