1-{4-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}-3-(propan-2-yl)urea

• ChemBase编号: 397743
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c2ncc(c(c2)C)c2ccc(NC(=O)NC(C)C)cc2)cnnc1
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)c1cnc(cc1C)n1cnnc1)C
• InChI: InChI=1S/C18H20N6O/c1-12(2)22-18(25)23-15-6-4-14(5-7-15)16-9-19-17(8-13(16)3)24-10-20-21-11-24/h4-12H,1-3H3,(H2,22,23,25)
• InChIKey: SCSIFVZIAAXNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-{4-[4-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}urea
• 别名: N-isopropyl-N'-{4-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.479528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1880324
• LogD (pH = 7.4): 2.2142684
• Log P: 2.2146144
• 摩尔折射率: 110.1604 cm^3
• 极化性: 37.367035 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.64
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4