2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 604724
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c(n[nH]c1C1CCCCC1)c1c(C(=O)N(C(C)C)C(C)C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1n[nH]c(n1)C1CCCCC1)C(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)25(15(3)4)21(26)18-13-9-8-12-17(18)20-22-19(23-24-20)16-10-6-5-7-11-16/h8-9,12-16H,5-7,10-11H2,1-4H3,(H,22,23,24)
• InChIKey: STAGBSAIVSAHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-diisopropylbenzamide
• 别名: 2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.303672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.946076
• LogD (pH = 7.4): 4.940994
• Log P: 4.9462304
• 摩尔折射率: 117.1801 cm^3
• 极化性: 40.658993 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5