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

• ChemBase编号: 761906
• 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)NCc1cc(C(F)(F)F)cc(c1)F)C(=O)N1CCSCC1
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCSCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F4N4OS/c1-28-18-3-2-16(26-12-13-8-14(21(23,24)25)10-15(22)9-13)11-17(18)19(27-28)20(30)29-4-6-31-7-5-29/h8-10,16,26H,2-7,11-12H2,1H3
• InChIKey: MTXFNYYMJHTWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[3-fluoro-5-(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): 0.2864926
• LogD (pH = 7.4): 1.7216285
• Log P: 3.346459
• 摩尔折射率: 125.2393 cm^3
• 极化性: 41.7161 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: -6.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4