3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-[(3-methylpyridin-4-yl)methyl]urea

• ChemBase编号: 571920
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(NC(=O)NCc2c(cncc2)C)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)C1CCCCC1)NCc1ccncc1C
• InChI: InChI=1S/C16H22N6O/c1-11-9-17-8-7-13(11)10-18-16(23)20-15-19-14(21-22-15)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H3,18,19,20,21,22,23)
• InChIKey: IICXVTORRWZXCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.675872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.819074
• LogD (pH = 7.4): 2.9157422
• Log P: 3.1003904
• 摩尔折射率: 90.1527 cm^3
• 极化性: 32.993664 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 2.9
• LOG S: -2.67
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4