5-(3-chlorothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 766863
• 分子式: C17H13ClFN3OS
• 平均质量: 361.8210232
• 单一同位素质量: 361.04518895
• SMILES: c12c(CN(C(=O)c3c(ccs3)Cl)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H13ClFN3OS/c18-14-5-6-24-16(14)17(23)21-9-12-7-20-22(15(12)10-21)8-11-1-3-13(19)4-2-11/h1-7H,8-10H2
• InChIKey: PJIZWUXEXVLQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(3-chlorothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-[(3-chloro-2-thienyl)carbonyl]-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4788525
• LogD (pH = 7.4): 3.4789004
• Log P: 3.478901
• 摩尔折射率: 103.4016 cm^3
• 极化性: 34.194828 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3