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

• ChemBase编号: 555333
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c12c(CN(C2)C(=O)CCc2nc([nH]n2)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H19FN6O/c1-12-21-17(23-22-12)6-7-18(26)24-10-14-8-20-25(16(14)11-24)9-13-2-4-15(19)5-3-13/h2-5,8H,6-7,9-11H2,1H3,(H,21,22,23)
• InChIKey: NLMZYHTZIWVYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4058218
• LogD (pH = 7.4): 1.3988919
• Log P: 1.4066643
• 摩尔折射率: 107.2706 cm^3
• 极化性: 35.172577 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.13
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5