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

• ChemBase编号: 515402
• 分子式: C22H27FN4S
• 平均质量: 398.5399832
• 单一同位素质量: 398.1940461
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1nc(cs1)C(C)C)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1scc(n1)C(C)C
• InChI: InChI=1S/C22H27FN4S/c1-14(2)19-13-28-21(26-19)12-24-18-9-22(3,4)10-20-17(18)11-25-27(20)16-7-5-15(23)6-8-16/h5-8,11,13-14,18,24H,9-10,12H2,1-4H3
• InChIKey: FCMUMQWFRIPPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1467772
• LogD (pH = 7.4): 4.680846
• Log P: 4.9313927
• 摩尔折射率: 112.062 cm^3
• 极化性: 43.466564 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.25
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4