2-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinoxaline

• ChemBase编号: 387671
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H17N5/c1-11-16(19-15-5-3-2-4-14(15)18-11)10-21-7-6-13-12(9-21)8-17-20-13/h2-5,8H,6-7,9-10H2,1H3,(H,17,20)
• InChIKey: VHPQPWVDDSYPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinoxaline
• 别名: 2-methyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)quinoxaline

理论计算性质

JChem

• Acid pKa: 14.78399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.107636414
• LogD (pH = 7.4): 1.3559306
• Log P: 1.5516863
• 摩尔折射率: 81.0942 cm^3
• 极化性: 32.318882 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.2
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2