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

• ChemBase编号: 857711
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(N2Cc3c(C2)cnn3Cc2ccc(F)cc2)c2c(nc(n1)C)onc2C
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H17FN6O/c1-11-17-18(22-12(2)23-19(17)27-24-11)25-9-14-7-21-26(16(14)10-25)8-13-3-5-15(20)6-4-13/h3-7H,8-10H2,1-2H3
• InChIKey: UJYSMCKEJMYWHD-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}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine
• 别名: 4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.071089
• LogD (pH = 7.4): 3.0712278
• Log P: 3.0712295
• 摩尔折射率: 111.1797 cm^3
• 极化性: 36.453533 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -5.12
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3