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

• ChemBase编号: 497869
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ccnc1)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnccc1C)CC1CC1
• InChI: InChI=1S/C18H20N4O3/c1-11-4-6-19-8-13(11)17(23)21-7-5-15-14(10-21)16(18(24)25)20-22(15)9-12-2-3-12/h4,6,8,12H,2-3,5,7,9-10H2,1H3,(H,24,25)
• InChIKey: CXTMYQNASXHJOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1177707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6862882
• LogD (pH = 7.4): -2.0758603
• Log P: 0.15922888
• 摩尔折射率: 103.4538 cm^3
• 极化性: 34.177887 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.94
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4