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

• ChemBase编号: 714385
• 分子式: C22H27F3N4O3
• 平均质量: 452.4699896
• 单一同位素质量: 452.2035254
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H27F3N4O3/c1-2-29-19-7-6-16(26-14-15-4-3-5-17(12-15)32-22(23,24)25)13-18(19)20(27-29)21(30)28-8-10-31-11-9-28/h3-5,12,16,26H,2,6-11,13-14H2,1H3
• InChIKey: MLEJRGTWLQFTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41016394
• LogD (pH = 7.4): 1.6980036
• Log P: 3.5341687
• 摩尔折射率: 120.5825 cm^3
• 极化性: 42.194363 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.04
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5