3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 462753
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3c(OCCO3)ccc2)C1)C1CCCC1
• Canonical SMILES: O=C(c1cccc2c1OCCO2)N1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C20H23N3O3/c24-20(14-6-3-7-17-19(14)26-11-10-25-17)23-9-8-16-15(12-23)18(22-21-16)13-4-1-2-5-13/h3,6-7,13H,1-2,4-5,8-12H2,(H,21,22)
• InChIKey: GFAMJTZCZQICRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3440883
• LogD (pH = 7.4): 2.3445144
• Log P: 2.3445199
• 摩尔折射率: 98.6774 cm^3
• 极化性: 37.0798 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2