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

• ChemBase编号: 445080
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CC(OCC1)(C)C)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H27N3O4/c1-19(2)9-13(6-8-26-19)17(23)21-7-5-15-14(11-21)16(18(24)25)20-22(15)10-12-3-4-12/h12-13H,3-11H2,1-2H3,(H,24,25)
• InChIKey: VCWGYXPBUBTOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2,2-dimethyloxane-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2,2-dimethyloxane-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(2,2-dimethyltetrahydro-2H-pyran-4-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: 3.1324232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0984869
• LogD (pH = 7.4): -2.213961
• Log P: 1.2427531
• 摩尔折射率: 107.7067 cm^3
• 极化性: 36.79597 Å^3
• 极化表面积: 84.66 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: 1.13
• LOG S: -2.8
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4