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

• ChemBase编号: 612751
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)NCc2nnc(s2)CC)ccc1)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C16H19N7OS/c1-4-13-20-21-14(25-13)8-17-16(24)19-12-7-5-6-11(10(12)2)15-22-18-9-23(15)3/h5-7,9H,4,8H2,1-3H3,(H2,17,19,24)
• InChIKey: UXBURAQYRWNZDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1799983
• LogD (pH = 7.4): 1.1803145
• Log P: 1.180319
• 摩尔折射率: 111.0433 cm^3
• 极化性: 36.2246 Å^3
• 极化表面积: 97.62 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: 2
• Log P: 1.76
• LOG S: -3.31
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5