ethyl 5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 419525
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c(c1)C)C2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1n[nH]c(c1)C)CCC(C)C
• InChI: InChI=1S/C19H27N5O3/c1-5-27-19(26)17-14-11-23(18(25)15-10-13(4)20-21-15)8-7-16(14)24(22-17)9-6-12(2)3/h10,12H,5-9,11H2,1-4H3,(H,20,21)
• InChIKey: AAOYZPNGVVZVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.878532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2014015
• LogD (pH = 7.4): 2.2012677
• Log P: 2.2014086
• 摩尔折射率: 115.0325 cm^3
• 极化性: 38.391094 Å^3
• 极化表面积: 93.11 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: 2.85
• LOG S: -5.87
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4