3-({[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine

• ChemBase编号: 472689
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CNCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1c[nH]nc1C1CCCCC1)CC
• InChI: InChI=1S/C20H31N5/c1-3-25(4-2)20-17(11-8-12-22-20)13-21-14-18-15-23-24-19(18)16-9-6-5-7-10-16/h8,11-12,15-16,21H,3-7,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: LVCGPIGYUPLMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• IUPAC传统名: 3-({[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• 别名: 3-({[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-diethyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.785612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5767456
• LogD (pH = 7.4): 3.3496697
• Log P: 4.003569
• 摩尔折射率: 105.4821 cm^3
• 极化性: 39.790512 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.03
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5