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

• ChemBase编号: 652944
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1n[nH]cc1)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1n[nH]cc1)CCC(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-25-18(24)17-15-12-22(11-14-5-8-19-20-14)9-7-16(15)23(21-17)10-6-13(2)3/h5,8,13H,4,6-7,9-12H2,1-3H3,(H,19,20)
• InChIKey: LELZLIYJJGOMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-5-(1H-pyrazol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbutyl)-5-(1H-pyrazol-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-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): 2.2120392
• LogD (pH = 7.4): 2.3389888
• Log P: 2.3408732
• 摩尔折射率: 109.4035 cm^3
• 极化性: 37.032364 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.91
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5