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

• ChemBase编号: 708521
• 分子式: C23H29F3N4O3
• 平均质量: 466.4965696
• 单一同位素质量: 466.21917547
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29F3N4O3/c1-2-8-30-20-7-6-17(27-15-16-4-3-5-18(13-16)33-23(24,25)26)14-19(20)21(28-30)22(31)29-9-11-32-12-10-29/h3-5,13,17,27H,2,6-12,14-15H2,1H3
• InChIKey: MCWJDUMBQJUXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-1-propyl-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-1-propyl-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(4-morpholinylcarbonyl)-1-propyl-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): 0.9327177
• LogD (pH = 7.4): 2.220651
• Log P: 4.056691
• 摩尔折射率: 125.1065 cm^3
• 极化性: 44.014046 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.44
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5