[(1-ethyl-1H-pyrazol-4-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 857956
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2cn(nc2)CC)cccn1
• Canonical SMILES: CCn1ncc(c1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H27N7/c1-2-28-17-18(15-25-28)14-22-16-19-6-5-9-24-21(19)27-12-10-26(11-13-27)20-7-3-4-8-23-20/h3-9,15,17,22H,2,10-14,16H2,1H3
• InChIKey: SOMOQPPXWLWINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60739493
• LogD (pH = 7.4): 1.9820127
• Log P: 2.6405897
• 摩尔折射率: 124.861 cm^3
• 极化性: 42.250446 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -5.04
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6