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

• ChemBase编号: 601221
• 分子式: C24H31F3N4O3
• 平均质量: 480.5231496
• 单一同位素质量: 480.23482553
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(cc1)OC(F)(F)F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H31F3N4O3/c1-16(2)15-31-21-8-5-18(28-14-17-3-6-19(7-4-17)34-24(25,26)27)13-20(21)22(29-31)23(32)30-9-11-33-12-10-30/h3-4,6-7,16,18,28H,5,8-15H2,1-2H3
• InChIKey: ZBQMERRRULBTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-3-(4-morpholinylcarbonyl)-N-[4-(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): 1.2840408
• LogD (pH = 7.4): 2.5284314
• Log P: 4.4216638
• 摩尔折射率: 129.5781 cm^3
• 极化性: 45.83542 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: 3.32
• LOG S: -5.54
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6