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

• ChemBase编号: 675825
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)NCc2c(N3CCN(CC3)C)nccc2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C18H26N6O/c1-3-5-16-15(13-21-22-16)18(25)20-12-14-6-4-7-19-17(14)24-10-8-23(2)9-11-24/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: QPXJANCXWCBAKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.584004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31096506
• LogD (pH = 7.4): 1.375336
• Log P: 1.6846426
• 摩尔折射率: 100.7878 cm^3
• 极化性: 37.102707 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 1.65
• LOG S: -3.11
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6