{5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 527038
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2)9-14-8-13(4-5-18(14)24-19)10-22-7-6-17-15(11-22)16(12-23)20-21(17)3/h4-5,8,23H,6-7,9-12H2,1-3H3
• InChIKey: NCVHGNYDRKNCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.013349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1314012
• LogD (pH = 7.4): 1.5303749
• Log P: 1.6916549
• 摩尔折射率: 106.5377 cm^3
• 极化性: 36.2582 Å^3
• 极化表面积: 50.52 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: 1.39
• LOG S: -1.77
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3