4-{[3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 672373
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c([nH]nc2CO)CC1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-15(19(26)24(22(13)2)14-6-4-3-5-7-14)10-23-9-8-17-16(11-23)18(12-25)21-20-17/h3-7,25H,8-12H2,1-2H3,(H,20,21)
• InChIKey: TWHUBGWCRIHEDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5122852
• LogD (pH = 7.4): -0.06815299
• Log P: 0.11646511
• 摩尔折射率: 102.1666 cm^3
• 极化性: 37.84079 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.97
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4