N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 444875
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)Cc1nc(sc1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C22H26N4O2S/c1-14-24-15(13-29-14)9-21(27)25-19-10-22(2,3)11-20-18(19)12-23-26(20)16-5-7-17(28-4)8-6-16/h5-8,12-13,19H,9-11H2,1-4H3,(H,25,27)
• InChIKey: FOCQRNZLYDJKCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.774601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.186575
• LogD (pH = 7.4): 3.1879902
• Log P: 3.1880085
• 摩尔折射率: 114.0361 cm^3
• 极化性: 44.176704 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.16
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4