4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-3-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 456651
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3Cc2ccc(F)cc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN5O/c1-3-8-25-12-18(14(2)23-25)20(27)24-11-16-9-22-26(19(16)13-24)10-15-4-6-17(21)7-5-15/h4-7,9,12H,3,8,10-11,13H2,1-2H3
• InChIKey: FKZHJWKCNYQPQR-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]pyrazole-5-carbonyl}-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-3-methyl-1-propylpyrazole
• 别名: 1-(4-fluorobenzyl)-5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4003537
• LogD (pH = 7.4): 2.4005332
• Log P: 2.4005356
• 摩尔折射率: 124.4744 cm^3
• 极化性: 37.57223 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5