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

• ChemBase编号: 319370
• 分子式: C19H17F4N5
• 平均质量: 391.3653928
• 单一同位素质量: 391.14200845
• SMILES: c12c(CN(c3nc(ccn3)CCC(F)(F)F)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C19H17F4N5/c20-15-3-1-13(2-4-15)10-28-17-12-27(11-14(17)9-25-28)18-24-8-6-16(26-18)5-7-19(21,22)23/h1-4,6,8-9H,5,7,10-12H2
• InChIKey: FQUYXJUHIUYQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 1-(4-fluorobenzyl)-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-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): 3.9859538
• LogD (pH = 7.4): 3.9938366
• Log P: 3.9939382
• 摩尔折射率: 108.4767 cm^3
• 极化性: 34.843655 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5