N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 473166
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CCCc2c[nH]nc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H26N6O/c1-23-8-10-24(11-9-23)18-16(5-3-7-19-18)14-20-17(25)6-2-4-15-12-21-22-13-15/h3,5,7,12-13H,2,4,6,8-11,14H2,1H3,(H,20,25)(H,21,22)
• InChIKey: WDZHTGRYNUNREE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7181563
• LogD (pH = 7.4): 0.96830815
• Log P: 1.2774706
• 摩尔折射率: 100.2218 cm^3
• 极化性: 37.390057 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7