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

• ChemBase编号: 438936
• 分子式: C21H25F3N4O2S
• 平均质量: 454.5090096
• 单一同位素质量: 454.16503172
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1OC(F)(F)F)C)N1CCSCC1
• InChI: InChI=1S/C21H25F3N4O2S/c1-27-17-7-6-15(25-13-14-4-2-3-5-18(14)30-21(22,23)24)12-16(17)19(26-27)20(29)28-8-10-31-11-9-28/h2-5,15,25H,6-13H2,1H3
• InChIKey: KDGRXZLAWXRBRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77926403
• LogD (pH = 7.4): 2.3287385
• Log P: 3.75702
• 摩尔折射率: 122.1195 cm^3
• 极化性: 42.685516 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5