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

• ChemBase编号: 361267
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CC1CC1)C(=O)O
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c24-19(17-11-27-15-3-1-2-4-16(15)28-17)22-8-7-14-13(10-22)18(20(25)26)21-23(14)9-12-5-6-12/h1-4,12,17H,5-11H2,(H,25,26)
• InChIKey: XBXGRQXOHKNXBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8169807
• LogD (pH = 7.4): -1.9324574
• Log P: 1.5242593
• 摩尔折射率: 110.1006 cm^3
• 极化性: 37.868 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.07
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4