N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 715975
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(c2c(C(NC(=O)c3ncsc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NC(=O)c1cscn1
• InChI: InChI=1S/C20H22N4OS/c1-13-6-4-5-7-17(13)24-18-9-20(2,3)8-15(14(18)10-22-24)23-19(25)16-11-26-12-21-16/h4-7,10-12,15H,8-9H2,1-3H3,(H,23,25)
• InChIKey: VBQXQDPHEPWJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Log P: 3.755871
• 摩尔折射率: 104.122 cm^3
• 极化性: 39.620033 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.421171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7557952
• LogD (pH = 7.4): 3.75587

Provided by Chembridge

• Log P: 4.85
• LOG S: -6.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1