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

• ChemBase编号: 601786
• 分子式: C17H13ClF2N4
• 平均质量: 346.7617264
• 单一同位素质量: 346.07968056
• SMILES: c12c(CN(c3ncc(cc3F)Cl)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncc(cc1F)Cl
• InChI: InChI=1S/C17H13ClF2N4/c18-13-5-15(20)17(21-7-13)23-9-12-6-22-24(16(12)10-23)8-11-1-3-14(19)4-2-11/h1-7H,8-10H2
• InChIKey: YYWWMWSPEUZQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-fluoro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• IUPAC传统名: 5-chloro-3-fluoro-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• 别名: 5-(5-chloro-3-fluoropyridin-2-yl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8953846
• LogD (pH = 7.4): 3.895556
• Log P: 3.895558
• 摩尔折射率: 100.4415 cm^3
• 极化性: 32.5722 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3