3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 863183
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c2c(n[nH]1)CCCC2)CN1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H25N5/c1-14-12-19-7-6-18(14)23-10-8-22(9-11-23)13-17-15-4-2-3-5-16(15)20-21-17/h6-7,12H,2-5,8-11,13H2,1H3,(H,20,21)
• InChIKey: FIXKFEZVAKMXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 15.677164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17565025
• LogD (pH = 7.4): 1.4740891
• Log P: 2.4989867
• 摩尔折射率: 94.6569 cm^3
• 极化性: 35.214664 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.44
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3