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

• ChemBase编号: 591575
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCCc2nnc(s2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N7OS/c1-10-18-14(22-20-10)9-12-3-5-13(6-4-12)19-16(24)17-8-7-15-23-21-11(2)25-15/h3-6H,7-9H2,1-2H3,(H2,17,19,24)(H,18,20,22)
• InChIKey: WPBPVNHFBPSHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241873
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.032504134
• LogD (pH = 7.4): 0.035305522
• Log P: 0.035397433
• 摩尔折射率: 99.6796 cm^3
• 极化性: 35.574074 Å^3
• 极化表面积: 108.48 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: 3
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6