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

• ChemBase编号: 827070
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCc2c(nns2)C(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N7OS/c1-9(2)14-13(25-23-21-14)8-17-16(24)19-12-6-4-5-11(7-12)15-18-10(3)20-22-15/h4-7,9H,8H2,1-3H3,(H2,17,19,24)(H,18,20,22)
• InChIKey: WCXYQLLBJOLOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522015
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9891452
• LogD (pH = 7.4): 1.9902359
• Log P: 1.9905424
• 摩尔折射率: 109.6953 cm^3
• 极化性: 36.310722 Å^3
• 极化表面积: 108.48 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: 3
• Log P: 1.54
• LOG S: -3.11
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5