ethyl 1-(2-methylpropyl)-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 525547
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]nc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]nc1)CC(C)C
• InChI: InChI=1S/C17H25N5O2/c1-4-24-17(23)16-14-11-21(10-13-7-18-19-8-13)6-5-15(14)22(20-16)9-12(2)3/h7-8,12H,4-6,9-11H2,1-3H3,(H,18,19)
• InChIKey: JHBORYQZHXACHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpropyl)-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpropyl)-5-(1H-pyrazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-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): 1.4059277
• LogD (pH = 7.4): 1.8816175
• Log P: 1.8927864
• 摩尔折射率: 105.2477 cm^3
• 极化性: 35.194263 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: 2.36
• LOG S: -3.23
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4