[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 539347
• 分子式: C15H25ClN6
• 平均质量: 324.8522
• 单一同位素质量: 324.18292251
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H25ClN6/c1-5-6-7-13-18-12(15(16)19-13)8-21(4)9-14-20-17-10-22(14)11(2)3/h10-11H,5-9H2,1-4H3,(H,18,19)
• InChIKey: CNMKLEPAXMGEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 10.318119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3634968
• LogD (pH = 7.4): 1.6201777
• Log P: 1.6252146
• 摩尔折射率: 91.2835 cm^3
• 极化性: 34.365597 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8