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

• ChemBase编号: 785955
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C19H28N6O/c1-4-8-25-14-17(15(2)22-25)19(26)21-13-16-6-5-7-20-18(16)24-11-9-23(3)10-12-24/h5-7,14H,4,8-13H2,1-3H3,(H,21,26)
• InChIKey: PAWOBVJZQYFRHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.418909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4530472
• LogD (pH = 7.4): 1.2333896
• Log P: 1.5425444
• 摩尔折射率: 116.0485 cm^3
• 极化性: 38.862305 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.92
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4