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

• ChemBase编号: 630132
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CC(C)C
• InChI: InChI=1S/C17H25N5O2/c1-4-24-17(23)16-13-10-21(11-15-18-6-7-19-15)8-5-14(13)22(20-16)9-12(2)3/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,19)
• InChIKey: KPZYHJKMMZKRLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.897113
• LogD (pH = 7.4): 1.5172646
• Log P: 1.5432987
• 摩尔折射率: 103.8421 cm^3
• 极化性: 35.20194 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: 2.09
• LOG S: -3.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4