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

• ChemBase编号: 555587
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1c(nc(s1)C)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H23FN4OS/c1-12-19(28-13(2)24-12)20(27)25-17-9-21(3,4)10-18-16(17)11-23-26(18)15-7-5-6-14(22)8-15/h5-8,11,17H,9-10H2,1-4H3,(H,25,27)
• InChIKey: LDYJMFZKVPWHAU-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]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.386007
• LogD (pH = 7.4): 3.3861735
• Log P: 3.3861756
• 摩尔折射率: 108.4855 cm^3
• 极化性: 41.060654 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -7.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3