1-(cyclopropylmethyl)-5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 727996
• 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)c1c3c(oc1)CCCC3=O)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1coc2c1C(=O)CCC2)CC1CC1
• InChI: InChI=1S/C20H21N3O5/c24-15-2-1-3-16-17(15)13(10-28-16)19(25)22-7-6-14-12(9-22)18(20(26)27)21-23(14)8-11-4-5-11/h10-11H,1-9H2,(H,26,27)
• InChIKey: VKHYHIWTHLDPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1317713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1502577
• LogD (pH = 7.4): -2.2657273
• Log P: 1.1909882
• 摩尔折射率: 111.3831 cm^3
• 极化性: 36.95448 Å^3
• 极化表面积: 105.64 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: 0.29
• LOG S: -3.55
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 4