6-({1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 817200
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c12c(cnn1Cc1ccc(F)cc1)CN(C2)Cc1[nH]c(=O)c(cc1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)Cc1ccc(c(=O)[nH]1)C(=O)N
• InChI: InChI=1S/C19H18FN5O2/c20-14-3-1-12(2-4-14)8-25-17-11-24(9-13(17)7-22-25)10-15-5-6-16(18(21)26)19(27)23-15/h1-7H,8-11H2,(H2,21,26)(H,23,27)
• InChIKey: ONHDUEWQIDITMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.164258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23083451
• LogD (pH = 7.4): 0.3493902
• Log P: 0.3518083
• 摩尔折射率: 111.8085 cm^3
• 极化性: 36.76443 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.37
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 5