ethyl 1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 540089
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]nc1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]nc1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-2-29-22(28)21-19-16-26(15-18-13-23-24-14-18)12-10-20(19)27(25-21)11-6-9-17-7-4-3-5-8-17/h3-5,7-8,13-14H,2,6,9-12,15-16H2,1H3,(H,23,24)
• InChIKey: UPLLCUJKCHMRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-phenylpropyl)-5-(1H-pyrazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.018008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6191988
• LogD (pH = 7.4): 3.0950124
• Log P: 3.1061862
• 摩尔折射率: 125.4721 cm^3
• 极化性: 42.855686 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.08
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7