ethyl 1-(cyclopropylmethyl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 555729
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)CC1CC1
• InChI: InChI=1S/C19H22N4O3/c1-2-26-19(25)17-14-12-22(18(24)15-5-3-4-9-20-15)10-8-16(14)23(21-17)11-13-6-7-13/h3-5,9,13H,2,6-8,10-12H2,1H3
• InChIKey: RCDIHMFJCVZMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6496346
• LogD (pH = 7.4): 1.6496499
• Log P: 1.64965
• 摩尔折射率: 107.5583 cm^3
• 极化性: 36.334873 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.58
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4