[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 364184
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H23N5/c1-20(11-14-16-7-8-17-14)10-13-9-18-19-15(13)12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,16,17)(H,18,19)
• InChIKey: SULIKGMHUJUXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclohexyl-1H-pyrazol-4-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(3-cyclohexyl-1H-pyrazol-4-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(3-cyclohexyl-1H-pyrazol-4-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.615512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2315526
• LogD (pH = 7.4): 2.0988991
• Log P: 2.1428685
• 摩尔折射率: 80.9762 cm^3
• 极化性: 30.829594 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.01
• LOG S: -1.9
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5