1-ethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 861311
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccnc1N1CCN(CC1)C)C(C)C
• InChI: InChI=1S/C20H30N6O/c1-5-26-18(13-17(23-26)15(2)3)20(27)22-14-16-7-6-8-21-19(16)25-11-9-24(4)10-12-25/h6-8,13,15H,5,9-12,14H2,1-4H3,(H,22,27)
• InChIKey: LBNKSXOUPOCWNG-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}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.337333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18801954
• LogD (pH = 7.4): 1.8743922
• Log P: 2.1835454
• 摩尔折射率: 120.6034 cm^3
• 极化性: 40.702915 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: 1.23
• LOG S: -2.95
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6