2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 591215
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C20H30N6O/c1-5-18-15(2)23-26(16(18)3)14-19(27)22-13-17-7-6-8-21-20(17)25-11-9-24(4)10-12-25/h6-8H,5,9-14H2,1-4H3,(H,22,27)
• InChIKey: VTOHIOAHODNFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.147529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35646275
• LogD (pH = 7.4): 1.3319789
• Log P: 1.6411659
• 摩尔折射率: 120.3962 cm^3
• 极化性: 40.835304 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6