1-{[1-(2,4-dimethylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,4-diazepane

• ChemBase编号: 642268
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(c(nc(n1)C(C)C)CN1CCN(CCC1)C)c1c(cc(cc1)C)C
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(nn1c1ccc(cc1C)C)C(C)C
• InChI: InChI=1S/C20H31N5/c1-15(2)20-21-19(14-24-10-6-9-23(5)11-12-24)25(22-20)18-8-7-16(3)13-17(18)4/h7-8,13,15H,6,9-12,14H2,1-5H3
• InChIKey: AFCXICJJDOMOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,4-dimethylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{[2-(2,4-dimethylphenyl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-4-methyl-1,4-diazepane
• 别名: 1-{[1-(2,4-dimethylphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87395036
• LogD (pH = 7.4): 2.597302
• Log P: 4.0207415
• 摩尔折射率: 106.2872 cm^3
• 极化性: 40.738476 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.99
• LOG S: -4.09
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4