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

• ChemBase编号: 423475
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1c(ncs1)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1scnc1C
• InChI: InChI=1S/C20H21FN4OS/c1-12-18(27-11-22-12)19(26)24-16-8-20(2,3)9-17-15(16)10-23-25(17)14-6-4-5-13(21)7-14/h4-7,10-11,16H,8-9H2,1-3H3,(H,24,26)
• InChIKey: MVSXFRVWOKNZDL-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]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2630205
• LogD (pH = 7.4): 3.2631094
• Log P: 3.2631109
• 摩尔折射率: 104.0448 cm^3
• 极化性: 39.305176 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: 4.5
• LOG S: -6.68
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3