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

• ChemBase编号: 320507
• 分子式: C17H16FN5
• 平均质量: 309.3408432
• 单一同位素质量: 309.13897376
• SMILES: c12c(CN(c3nc(ncc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C17H16FN5/c1-12-19-7-6-17(21-12)22-10-14-8-20-23(16(14)11-22)9-13-2-4-15(18)5-3-13/h2-8H,9-11H2,1H3
• InChIKey: NZASHWGIQCRZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methylpyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(2-methylpyrimidin-4-yl)-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): 2.1822333
• LogD (pH = 7.4): 2.9299185
• Log P: 2.9580967
• 摩尔折射率: 98.8659 cm^3
• 极化性: 31.810776 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3