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

• ChemBase编号: 559148
• 分子式: C24H31F3N4O2
• 平均质量: 464.5237496
• 单一同位素质量: 464.23991091
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC(F)(F)F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31F3N4O2/c1-2-31-21-11-10-18(28-16-17-8-7-9-19(14-17)33-24(25,26)27)15-20(21)22(29-31)23(32)30-12-5-3-4-6-13-30/h7-9,14,18,28H,2-6,10-13,15-16H2,1H3
• InChIKey: MXCPHJAXVICYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-[3-(trifluoromethoxy)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): 1.9235903
• LogD (pH = 7.4): 3.2114038
• Log P: 5.047604
• 摩尔折射率: 128.251 cm^3
• 极化性: 45.089867 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5