3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methoxypyridine

• ChemBase编号: 761089
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(CN(C(=O)c3c(nccc3)OC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1ncccc1C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-18-16(3-2-8-21-18)19(25)23-11-14-9-22-24(17(14)12-23)10-13-4-6-15(20)7-5-13/h2-9H,10-12H2,1H3
• InChIKey: YNBMLCSVYHLNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methoxypyridine
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methoxypyridine
• 别名: 1-(4-fluorobenzyl)-5-[(2-methoxypyridin-3-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.180977
• LogD (pH = 7.4): 2.1810873
• Log P: 2.1810887
• 摩尔折射率: 106.3267 cm^3
• 极化性: 35.19291 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.28
• LOG S: -2.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4