1-[5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 559065
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1n(cc(c1)C(=O)C)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C16H22N4O/c1-4-15-14-10-20(6-5-16(14)18-17-15)9-13-7-12(11(2)21)8-19(13)3/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
• InChIKey: GYBKHSSKOIKYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methylpyrrol-3-yl]ethanone
• 别名: 1-{5-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.759541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38540676
• LogD (pH = 7.4): 1.2509532
• Log P: 1.2876027
• 摩尔折射率: 85.3524 cm^3
• 极化性: 31.617605 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.16
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4