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

• ChemBase编号: 606678
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: c12c(C(NC(=O)Cc3nc(sc3)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)Cc1csc(n1)C
• InChI: InChI=1S/C21H23FN4OS/c1-13-24-15(12-28-13)8-20(27)25-18-9-21(2,3)10-19-17(18)11-23-26(19)16-6-4-5-14(22)7-16/h4-7,11-12,18H,8-10H2,1-3H3,(H,25,27)
• InChIKey: QTCCDTPEYLHDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-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-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(3-fluorophenyl)-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: 13.385007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4869483
• LogD (pH = 7.4): 3.4883633
• Log P: 3.4883816
• 摩尔折射率: 107.7893 cm^3
• 极化性: 41.33407 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4