2-(4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 705779
• 分子式: C17H18FN7O
• 平均质量: 355.3695232
• 单一同位素质量: 355.15568645
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(C1)cnn2Cc1ccc(F)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN7O/c18-14-3-1-12(2-4-14)8-25-16-11-23(9-13(16)7-20-25)17(26)15-10-24(6-5-19)22-21-15/h1-4,7,10H,5-6,8-9,11,19H2
• InChIKey: JJEWFAPAJZPWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-(4-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4022188
• LogD (pH = 7.4): -1.5744262
• Log P: 0.59782565
• 摩尔折射率: 116.5451 cm^3
• 极化性: 34.679974 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.66
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5