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

• ChemBase编号: 751171
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c(cc1)C)F)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(c(c1)F)C)CC1CC1
• InChI: InChI=1S/C19H20FN3O3/c1-11-2-5-13(8-15(11)20)18(24)22-7-6-16-14(10-22)17(19(25)26)21-23(16)9-12-3-4-12/h2,5,8,12H,3-4,6-7,9-10H2,1H3,(H,25,26)
• InChIKey: JTNRROPIECVVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29364586
• LogD (pH = 7.4): -0.8218221
• Log P: 2.6348934
• 摩尔折射率: 105.8271 cm^3
• 极化性: 34.774845 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: 1.36
• LOG S: -2.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4