1-{5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 841438
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)C(=O)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O4/c1-10(25)14-7-15(22-21-14)19(26)24-5-4-13-12(8-24)18(23-20-13)11-2-3-16-17(6-11)28-9-27-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: YCNSZPSUFKEAKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8325458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85301745
• LogD (pH = 7.4): 0.7224598
• Log P: 0.85507566
• 摩尔折射率: 100.6541 cm^3
• 极化性: 38.36482 Å^3
• 极化表面积: 113.2 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: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 113.2 Å^2
• 可自由旋转的化学键: 3