4-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 486325
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2c(oc(=O)c1)cc(c(c2)C)C)C1CCC1
• Canonical SMILES: O=c1cc(CN2CCc3c(C2)c(n[nH]3)C2CCC2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C22H25N3O2/c1-13-8-17-16(10-21(26)27-20(17)9-14(13)2)11-25-7-6-19-18(12-25)22(24-23-19)15-4-3-5-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,23,24)
• InChIKey: ZGFCOGYSLMJFNA-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]pyridin-5-yl}methyl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6,7-dimethylchromen-2-one
• 别名: 4-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-6,7-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 14.696428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2011786
• LogD (pH = 7.4): 3.5239105
• Log P: 3.6531527
• 摩尔折射率: 107.6037 cm^3
• 极化性: 40.263855 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.73
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3