(cyclohex-3-en-1-ylmethyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 755591
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(n(cnn1)C(C)C)CN(CC1CC=CCC1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)CC1CCC=CC1
• InChI: InChI=1S/C14H24N4/c1-12(2)18-11-15-16-14(18)10-17(3)9-13-7-5-4-6-8-13/h4-5,11-13H,6-10H2,1-3H3
• InChIKey: AOCYNQGAWNYTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (3-cyclohexen-1-ylmethyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36961812
• LogD (pH = 7.4): 1.2826223
• Log P: 1.658308
• 摩尔折射率: 78.0244 cm^3
• 极化性: 28.838118 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.46
• LOG S: -2.1
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5