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

• ChemBase编号: 788109
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c12c(CN(c3c(C(=O)N)ccc(n3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C19H18FN5O/c1-12-2-7-16(18(21)26)19(23-12)24-10-14-8-22-25(17(14)11-24)9-13-3-5-15(20)6-4-13/h2-8H,9-11H2,1H3,(H2,21,26)
• InChIKey: BSDMMUCEMDHNBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.030118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6563147
• LogD (pH = 7.4): 2.119883
• Log P: 2.130822
• 摩尔折射率: 109.0902 cm^3
• 极化性: 35.56071 Å^3
• 极化表面积: 77.04 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: 1.37
• LOG S: -2.93
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4