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

• ChemBase编号: 520771
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1n[nH]cc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1n[nH]cc1)CC1CC1
• InChI: InChI=1S/C17H23N5O2/c1-2-24-17(23)16-14-11-21(10-13-5-7-18-19-13)8-6-15(14)22(20-16)9-12-3-4-12/h5,7,12H,2-4,6,8-11H2,1H3,(H,18,19)
• InChIKey: SAEQJYZWVOMLKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3817513
• LogD (pH = 7.4): 1.5086489
• Log P: 1.5105324
• 摩尔折射率: 102.9233 cm^3
• 极化性: 34.47436 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5