N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 475074
• 分子式: C21H24F4N4OS
• 平均质量: 456.5000728
• 单一同位素质量: 456.16069529
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(cc(C(F)(F)F)cc1)F)C(=O)N1CCSCC1
• Canonical SMILES: Fc1cc(ccc1CNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)C(F)(F)F
• InChI: InChI=1S/C21H24F4N4OS/c1-28-18-5-4-15(26-12-13-2-3-14(10-17(13)22)21(23,24)25)11-16(18)19(27-28)20(30)29-6-8-31-9-7-29/h2-3,10,15,26H,4-9,11-12H2,1H3
• InChIKey: GNWGZUQNAXDFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4715079
• LogD (pH = 7.4): 2.106942
• Log P: 3.346459
• 摩尔折射率: 125.2393 cm^3
• 极化性: 41.715977 Å^3
• 极化表面积: 50.16 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: 2.6
• LOG S: -6.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4