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

• ChemBase编号: 669712
• 分子式: C21H26FN5S
• 平均质量: 399.5280432
• 单一同位素质量: 399.18929508
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1sc(nc1)N(C)C)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H26FN5S/c1-21(2)9-18(23-11-16-12-24-20(28-16)26(3)4)17-13-25-27(19(17)10-21)15-7-5-14(22)6-8-15/h5-8,12-13,18,23H,9-11H2,1-4H3
• InChIKey: HKBJDQAGFYDKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9248366
• LogD (pH = 7.4): 3.6592703
• Log P: 4.408067
• 摩尔折射率: 112.6281 cm^3
• 极化性: 42.845226 Å^3
• 极化表面积: 45.98 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: 4.18
• LOG S: -5.88
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4