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

• ChemBase编号: 779853
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NC(Cn2ncnc2)C)c(cc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C16H19N7O2/c1-10-4-5-13(15-22-21-12(3)25-15)6-14(10)20-16(24)19-11(2)7-23-9-17-8-18-23/h4-6,8-9,11H,7H2,1-3H3,(H2,19,20,24)
• InChIKey: RDXJLQBQWCEACN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7031809
• LogD (pH = 7.4): 0.7034157
• Log P: 0.70341915
• 摩尔折射率: 116.5888 cm^3
• 极化性: 34.509 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.86
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5