1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase编号: 568707
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1=CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)CC1=CCCCC1
• InChI: InChI=1S/C21H23N3O3/c25-20(10-14-4-2-1-3-5-14)24-9-8-17-16(12-24)21(23-22-17)15-6-7-18-19(11-15)27-13-26-18/h4,6-7,11H,1-3,5,8-10,12-13H2,(H,22,23)
• InChIKey: KOUBNIPWTHTDRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7296498
• LogD (pH = 7.4): 2.729741
• Log P: 2.7297425
• 摩尔折射率: 103.0152 cm^3
• 极化性: 40.30545 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3