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

• ChemBase编号: 403946
• 分子式: C19H16FN3O2S
• 平均质量: 369.4126432
• 单一同位素质量: 369.09472599
• SMILES: c12c(CN(C(=O)c3cc(sc3)C(=O)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H16FN3O2S/c1-12(24)18-6-14(11-26-18)19(25)22-9-15-7-21-23(17(15)10-22)8-13-2-4-16(20)5-3-13/h2-7,11H,8-10H2,1H3
• InChIKey: VXMIGHLZSUKBGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763112
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4324553
• LogD (pH = 7.4): 2.4325032
• Log P: 2.4325037
• 摩尔折射率: 108.9996 cm^3
• 极化性: 36.01413 Å^3
• 极化表面积: 55.2 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: 1.24
• LOG S: -2.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4