2-(dimethylamino)-2-(3-fluorophenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 607432
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)Cc2c([nH]nc2)CC1
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)cn[nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C16H19FN4O/c1-20(2)15(11-4-3-5-13(17)8-11)16(22)21-7-6-14-12(10-21)9-18-19-14/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,18,19)
• InChIKey: ANHAIXBGEDVXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.975942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31689104
• LogD (pH = 7.4): 1.0148722
• Log P: 1.1475389
• 摩尔折射率: 83.8601 cm^3
• 极化性: 31.290216 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3