2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyrazine

• ChemBase编号: 713708
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncc(nc2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O3/c1-11-7-21-15(8-20-11)19(25)24-5-4-14-13(9-24)18(23-22-14)12-2-3-16-17(6-12)27-10-26-16/h2-3,6-8H,4-5,9-10H2,1H3,(H,22,23)
• InChIKey: VALLQZGJRXCAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylpyrazine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7691744
• LogD (pH = 7.4): 0.769267
• Log P: 0.76926833
• 摩尔折射率: 96.9641 cm^3
• 极化性: 37.756714 Å^3
• 极化表面积: 93.23 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.93
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 2