5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 351631
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)CCC2)OC)C)C(=O)O
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-21-16-6-7-22(11-15(16)18(20-21)19(23)24)10-14-8-12-4-3-5-13(12)9-17(14)25-2/h8-9H,3-7,10-11H2,1-2H3,(H,23,24)
• InChIKey: BQKDWJLBMQVJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8182714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.029921249
• LogD (pH = 7.4): -0.30198556
• Log P: -0.027579729
• 摩尔折射率: 107.6428 cm^3
• 极化性: 36.07903 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4