1-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 786482
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(sc1)C(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O3S/c1-12(24)19-6-13(10-27-19)8-23-5-4-16-15(9-23)20(22-21-16)14-2-3-17-18(7-14)26-11-25-17/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,21,22)
• InChIKey: OIVLRZZLTXXSBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.280172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7389758
• LogD (pH = 7.4): 2.7470381
• Log P: 2.8013258
• 摩尔折射率: 104.022 cm^3
• 极化性: 40.620186 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.57
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4