[1-(azepan-1-yl)propan-2-yl][(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 621420
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1(c(nnc1)CNC(CN1CCCCCC1)C)C1CCCCC1
• Canonical SMILES: CC(CN1CCCCCC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H33N5/c1-16(14-22-11-7-2-3-8-12-22)19-13-18-21-20-15-23(18)17-9-5-4-6-10-17/h15-17,19H,2-14H2,1H3
• InChIKey: IMFUHTUGEWGGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(azepan-1-yl)propan-2-yl][(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [1-(azepan-1-yl)propan-2-yl][(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2-azepan-1-yl-1-methylethyl)[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0354824
• LogD (pH = 7.4): 0.44805953
• Log P: 2.2789404
• 摩尔折射率: 96.8958 cm^3
• 极化性: 37.24502 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.57
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6