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

• ChemBase编号: 518075
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cc(sc1)C(=O)C)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H24FN3OS/c1-14(27)21-8-15(13-28-21)11-24-19-9-22(2,3)10-20-18(19)12-25-26(20)17-6-4-16(23)5-7-17/h4-8,12-13,19,24H,9-11H2,1-3H3
• InChIKey: YKUATVBUOCFDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-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): 1.7115066
• LogD (pH = 7.4): 3.4412754
• Log P: 4.2950697
• 摩尔折射率: 111.0264 cm^3
• 极化性: 42.65395 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: 4.29
• LOG S: -5.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5