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

• ChemBase编号: 788472
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cnccc1)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C18H20N4O3/c23-16(8-13-2-1-6-19-9-13)21-7-5-15-14(11-21)17(18(24)25)20-22(15)10-12-3-4-12/h1-2,6,9,12H,3-5,7-8,10-11H2,(H,24,25)
• InChIKey: XWAJDTLSGHYATD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.18
• LOG S: -1.85
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 102.464 cm^3
• 极化性: 34.45782 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.1243145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0739
• LogD (pH = 7.4): -2.5363166
• Log P: -0.39902675