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

• ChemBase编号: 314108
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(c(cc1)F)C)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H22FN3O3/c1-12-8-14(4-5-16(12)21)9-18(25)23-7-6-17-15(11-23)19(20(26)27)22-24(17)10-13-2-3-13/h4-5,8,13H,2-3,6-7,9-11H2,1H3,(H,26,27)
• InChIKey: MBRADQXXDKYAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(4-fluoro-3-methylphenyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(4-fluoro-3-methylphenyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(4-fluoro-3-methylphenyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1321883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27381983
• LogD (pH = 7.4): -0.8416553
• Log P: 2.615059
• 摩尔折射率: 109.8785 cm^3
• 极化性: 36.808376 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5