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

• ChemBase编号: 537372
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c12c(nn(c1CCN(C(=O)c1c(Cl)cncc1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccncc1Cl)CC1CC1
• InChI: InChI=1S/C17H17ClN4O3/c18-13-7-19-5-3-11(13)16(23)21-6-4-14-12(9-21)15(17(24)25)20-22(14)8-10-1-2-10/h3,5,7,10H,1-2,4,6,8-9H2,(H,24,25)
• InChIKey: DMXKQAYOEYHYGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.152826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97498107
• LogD (pH = 7.4): -2.091375
• Log P: 1.1430011
• 摩尔折射率: 103.2174 cm^3
• 极化性: 34.38343 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: 0.74
• LOG S: -2.46
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4