1-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 507945
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c([nH]nc1C)C)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N5/c1-12-16(13(2)19-18-12)15-5-4-14(10-17-15)11-21-8-6-20(3)7-9-21/h4-5,10H,6-9,11H2,1-3H3,(H,18,19)
• InChIKey: XDJQZNNZTRTNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 14.42081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4394206
• LogD (pH = 7.4): 0.33658543
• Log P: 1.2122809
• 摩尔折射率: 86.6867 cm^3
• 极化性: 34.124443 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.74
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3