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

• ChemBase编号: 590465
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c3c[nH]nc3)ccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H24N6O/c1-26-8-10-27(11-9-26)20-18(6-3-7-22-20)13-23-21(28)17-5-2-4-16(12-17)19-14-24-25-15-19/h2-7,12,14-15H,8-11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: HCVLFKRIZSYZAO-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-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.395809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.059854146
• LogD (pH = 7.4): 1.7462394
• Log P: 2.0553932
• 摩尔折射率: 112.1046 cm^3
• 极化性: 42.602684 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5