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

• ChemBase编号: 379456
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)NCc2n(cnn2)CCC)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C16H19N7OS/c1-3-7-23-10-18-21-14(23)9-17-16(24)19-13-6-4-5-12(8-13)15-22-20-11(2)25-15/h4-6,8,10H,3,7,9H2,1-2H3,(H2,17,19,24)
• InChIKey: OCUAMERQEBVDKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8455672
• LogD (pH = 7.4): 0.8456899
• Log P: 0.8456921
• 摩尔折射率: 110.6478 cm^3
• 极化性: 36.304657 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: 2.16
• LOG S: -3.65
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6