methyl 3-(cyclobutylmethoxy)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}benzoate

• ChemBase编号: 536218
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H23N3O4/c1-26-20(25)15-7-14(8-17(9-15)27-12-13-3-2-4-13)19(24)23-6-5-18-16(11-23)10-21-22-18/h7-10,13H,2-6,11-12H2,1H3,(H,21,22)
• InChIKey: MKTLRYBKQGLICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4405046
• LogD (pH = 7.4): 2.440558
• Log P: 2.440559
• 摩尔折射率: 100.9931 cm^3
• 极化性: 37.96631 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6