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

• ChemBase编号: 515994
• 分子式: C17H16FN5S
• 平均质量: 341.4058432
• 单一同位素质量: 341.11104476
• SMILES: c12c(CN(c3nc(ncc3)SC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CSc1nccc(n1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5S/c1-24-17-19-7-6-16(21-17)22-10-13-8-20-23(15(13)11-22)9-12-2-4-14(18)5-3-12/h2-8H,9-11H2,1H3
• InChIKey: NQAHGCMFAZDUFR-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-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(methylsulfanyl)pyrimidine
• 别名: 1-(4-fluorobenzyl)-5-[2-(methylthio)pyrimidin-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): 3.4810169
• LogD (pH = 7.4): 3.7451723
• Log P: 3.7499766
• 摩尔折射率: 106.9464 cm^3
• 极化性: 34.965725 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.45
• LOG S: -3.78
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4