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

• ChemBase编号: 584571
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c12c(CN(c3cc(ncn3)OC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1ncnc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O/c1-24-17-6-16(19-11-20-17)22-9-13-7-21-23(15(13)10-22)8-12-2-4-14(18)5-3-12/h2-7,11H,8-10H2,1H3
• InChIKey: ZQMPMERABQVVPR-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}-6-methoxypyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methoxypyrimidine
• 别名: 1-(4-fluorobenzyl)-5-(6-methoxypyrimidin-4-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.822539
• LogD (pH = 7.4): 2.8789895
• Log P: 2.8797598
• 摩尔折射率: 101.0182 cm^3
• 极化性: 32.592464 Å^3
• 极化表面积: 56.07 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: 1.92
• LOG S: -3.21
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4