3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 632205
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)Nc1nnc(s1)COc1ccc(cc1)C
• InChI: InChI=1S/C16H19N7O2S/c1-11-3-5-13(6-4-11)25-8-14-21-22-16(26-14)20-15(24)19-12(2)7-23-10-17-9-18-23/h3-6,9-10,12H,7-8H2,1-2H3,(H2,19,20,22,24)
• InChIKey: FVUNQMLGSZCLGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6731629
• LogD (pH = 7.4): 1.6727908
• Log P: 1.6734089
• 摩尔折射率: 111.3282 cm^3
• 极化性: 36.455418 Å^3
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7