2-(2-methylphenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

• ChemBase编号: 685755
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1c(c2c(C)cccc2)cccc1)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C22H24N4O/c1-16-6-2-3-7-19(16)20-8-4-5-9-21(20)22(27)25-17-10-12-18(13-11-17)26-14-23-24-15-26/h2-9,14-15,17-18H,10-13H2,1H3,(H,25,27)/t17-,18-
• InChIKey: KWSWFSMSHPQNQS-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide
• IUPAC传统名: 2-(2-methylphenyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]benzamide
• 别名: 2'-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.567835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.257076
• LogD (pH = 7.4): 3.257335
• Log P: 3.2573383
• 摩尔折射率: 108.7586 cm^3
• 极化性: 41.6615 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4