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

• ChemBase编号: 691184
• 分子式: C19H18FN5
• 平均质量: 335.3781232
• 单一同位素质量: 335.15462382
• SMILES: c12c(CN(c3cc(C4CC4)ncn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H18FN5/c20-16-5-1-13(2-6-16)9-25-18-11-24(10-15(18)8-23-25)19-7-17(14-3-4-14)21-12-22-19/h1-2,5-8,12,14H,3-4,9-11H2
• InChIKey: FHGSUIGYZVRBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• 别名: 5-(6-cyclopropylpyrimidin-4-yl)-1-(4-fluorobenzyl)-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): 3.0777473
• LogD (pH = 7.4): 3.349254
• Log P: 3.3541398
• 摩尔折射率: 106.2322 cm^3
• 极化性: 34.759815 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: 2.16
• LOG S: -3.49
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4