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

• ChemBase编号: 639178
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(ccc1)C)CC1CC1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-12-3-2-4-14(9-12)18(23)21-8-7-16-15(11-21)17(19(24)25)20-22(16)10-13-5-6-13/h2-4,9,13H,5-8,10-11H2,1H3,(H,24,25)
• InChIKey: NZGYQMFGRDIZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15094389
• LogD (pH = 7.4): -0.96452403
• Log P: 2.4921916
• 摩尔折射率: 105.6107 cm^3
• 极化性: 35.04302 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.62
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4