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

• ChemBase编号: 735803
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1(c2c(cn1)C(NCc1cc(sc1)C(=O)C)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)c1scc(c1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N3OS/c1-14-7-8-18(9-15(14)2)25-21-6-4-5-20(19(21)12-24-25)23-11-17-10-22(16(3)26)27-13-17/h7-10,12-13,20,23H,4-6,11H2,1-3H3
• InChIKey: VOBMCYJFGAFBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({[1-(3,4-dimethylphenyl)-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): 2.103332
• LogD (pH = 7.4): 3.8377461
• Log P: 4.5921445
• 摩尔折射率: 111.8687 cm^3
• 极化性: 42.852444 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: 3.86
• LOG S: -5.36
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5