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

• ChemBase编号: 421382
• 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)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cccc(c1)OC(F)(F)F)C)N1CCSCC1
• InChI: InChI=1S/C21H25F3N4O2S/c1-27-18-6-5-15(25-13-14-3-2-4-16(11-14)30-21(22,23)24)12-17(18)19(26-27)20(29)28-7-9-31-10-8-28/h2-4,11,15,25H,5-10,12-13H2,1H3
• InChIKey: IBHQXGBJHZYORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(thiomorpholine-4-carbonyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(thiomorpholine-4-carbonyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-3-(4-thiomorpholinylcarbonyl)-N-[3-(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): 0.6326192
• LogD (pH = 7.4): 1.9192764
• Log P: 3.75702
• 摩尔折射率: 122.1195 cm^3
• 极化性: 42.685326 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: -6.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5