1-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 730232
• 分子式: C20H19F2N3OS
• 平均质量: 387.4461664
• 单一同位素质量: 387.12168968
• SMILES: n1(c2c(cn1)C(NCc1cc(sc1)C(=O)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H19F2N3OS/c1-12(26)20-5-13(11-27-20)9-23-18-3-2-4-19-17(18)10-24-25(19)16-7-14(21)6-15(22)8-16/h5-8,10-11,18,23H,2-4,9H2,1H3
• InChIKey: NHAADDZTSITURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3619778
• LogD (pH = 7.4): 3.0963917
• Log P: 3.8507056
• 摩尔折射率: 102.2191 cm^3
• 极化性: 38.67963 Å^3
• 极化表面积: 46.92 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: 3.46
• LOG S: -5.31
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5