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

• ChemBase编号: 687590
• 分子式: C24H32F3N5O2
• 平均质量: 479.5383896
• 单一同位素质量: 479.25080995
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1OC(F)(F)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H32F3N5O2/c1-3-32-20-10-9-18(28-16-17-7-4-5-8-21(17)34-24(25,26)27)15-19(20)22(29-32)23(33)31-12-6-11-30(2)13-14-31/h4-5,7-8,18,28H,3,6,9-16H2,1-2H3
• InChIKey: MDYBMCWFAMATMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-[2-(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): -1.4775217
• LogD (pH = 7.4): 1.7716414
• Log P: 3.6597486
• 摩尔折射率: 132.4235 cm^3
• 极化性: 46.61892 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5