1-ethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 609184
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(C(=O)NCc2c(N3CCN(CC3)C)nccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C17H24N6O/c1-3-23-13-15(12-20-23)17(24)19-11-14-5-4-6-18-16(14)22-9-7-21(2)8-10-22/h4-6,12-13H,3,7-11H2,1-2H3,(H,19,24)
• InChIKey: AYMZODCPRLRKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.34668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1068172
• LogD (pH = 7.4): 0.5794986
• Log P: 0.88865185
• 摩尔折射率: 106.933 cm^3
• 极化性: 35.26345 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4