3-(2H-1,3-benzodioxol-5-yl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 758903
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2c(n[nH]c2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N6O3/c27-20(19-24-22-17-3-1-2-7-26(17)19)25-8-6-14-13(10-25)18(23-21-14)12-4-5-15-16(9-12)29-11-28-15/h4-5,9H,1-3,6-8,10-11H2,(H,21,23)
• InChIKey: IYUBDLALFZEYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-5,6,7,8-tetrahydro[1

理论计算性质

JChem

• Acid pKa: 14.0687685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0041665
• LogD (pH = 7.4): 1.0043262
• Log P: 1.0043283
• 摩尔折射率: 106.5403 cm^3
• 极化性: 40.22154 Å^3
• 极化表面积: 98.16 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: 0.59
• LOG S: -2.57
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 2