4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(2-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 529721
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)c2c(OC)cccc2)C1)C1CCC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H23N5O2/c1-28-19-8-3-2-7-18(19)26-12-15(11-22-26)21(27)25-10-9-17-16(13-25)20(24-23-17)14-5-4-6-14/h2-3,7-8,11-12,14H,4-6,9-10,13H2,1H3,(H,23,24)
• InChIKey: OFLDPBIRBBTOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(2-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(2-methoxyphenyl)pyrazole
• 别名: 3-cyclobutyl-5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3145292
• LogD (pH = 7.4): 2.3149602
• Log P: 2.3149657
• 摩尔折射率: 107.9439 cm^3
• 极化性: 40.516853 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.372432
• 质子受体: 4