1-methyl-2-[1-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]azepane

• ChemBase编号: 490490
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1c(n(nc1C1(CC1)c1ccccc1)C)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1c1nc(nn1C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4/c1-22-14-8-4-7-11-16(22)17-20-18(21-23(17)2)19(12-13-19)15-9-5-3-6-10-15/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3
• InChIKey: RXYGIAGBKMHYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]azepane
• IUPAC传统名: 1-methyl-2-[2-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]azepane
• 别名: 1-methyl-2-[1-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]azepane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.91
• 极化表面积: 33.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.385843
• LogD (pH = 7.4): 3.9044573
• Log P: 4.136045
• 摩尔折射率: 115.6075 cm^3
• 极化性: 36.017395 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3