1-methyl-5-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 754838
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c2c(oc1)c(c(cc2C)C)C)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H23N3O4/c1-11-7-12(2)18-14(10-28-20(18)13(11)3)8-17(25)24-6-5-16-15(9-24)19(21(26)27)22-23(16)4/h7,10H,5-6,8-9H2,1-4H3,(H,26,27)
• InChIKey: GUTZLWKIKLGVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5368747
• LogD (pH = 7.4): -0.5789076
• Log P: 2.8777459
• 摩尔折射率: 116.6436 cm^3
• 极化性: 40.18881 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.2
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3