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

• ChemBase编号: 400558
• 分子式: C22H27F3N4O2S
• 平均质量: 468.5355896
• 单一同位素质量: 468.18068178
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)OC(F)(F)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H27F3N4O2S/c1-2-29-19-8-5-16(26-14-15-3-6-17(7-4-15)31-22(23,24)25)13-18(19)20(27-29)21(30)28-9-11-32-12-10-28/h3-4,6-7,16,26H,2,5,8-14H2,1H3
• InChIKey: GFKLUHFBAPGUOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.13

JChem

• 摩尔折射率: 126.8681 cm^3
• 极化性: 44.507042 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9761429
• LogD (pH = 7.4): 2.2203217
• Log P: 4.113828