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

• ChemBase编号: 498672
• 分子式: C23H30F3N5O
• 平均质量: 449.5124096
• 单一同位素质量: 449.24024527
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)C(F)(F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H30F3N5O/c1-3-31-20-9-8-18(27-15-16-4-6-17(7-5-16)23(24,25)26)14-19(20)21(28-31)22(32)30-12-10-29(2)11-13-30/h4-7,18,27H,3,8-15H2,1-2H3
• InChIKey: IHJKRQPHHSGNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-[4-(trifluoromethyl)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): -1.2816509
• LogD (pH = 7.4): 1.06956
• Log P: 3.0465257
• 摩尔折射率: 130.4615 cm^3
• 极化性: 44.049126 Å^3
• 极化表面积: 53.4 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: 2.69
• LOG S: -4.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4