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

• ChemBase编号: 633106
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]nc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]nc1)CC
• InChI: InChI=1S/C15H21N5O2/c1-3-20-13-5-6-19(9-11-7-16-17-8-11)10-12(13)14(18-20)15(21)22-4-2/h7-8H,3-6,9-10H2,1-2H3,(H,16,17)
• InChIKey: QKDXRMLIQNIGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(1H-pyrazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(1H-pyrazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-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): 0.51815456
• LogD (pH = 7.4): 0.99411184
• Log P: 1.0052911
• 摩尔折射率: 96.2521 cm^3
• 极化性: 31.522787 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 1.43
• LOG S: -2.87
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3