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

• ChemBase编号: 744202
• 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)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1OC(F)(F)F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31F3N4O2/c1-2-31-20-12-11-18(28-16-17-9-5-6-10-21(17)33-24(25,26)27)15-19(20)22(29-31)23(32)30-13-7-3-4-8-14-30/h5-6,9-10,18,28H,2-4,7-8,11-16H2,1H3
• InChIKey: HPHCRSPADMKJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-[2-(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): 2.070554
• LogD (pH = 7.4): 3.6207905
• Log P: 5.047604
• 摩尔折射率: 128.251 cm^3
• 极化性: 45.09006 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: -6.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5