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

• ChemBase编号: 594277
• 分子式: C22H27F3N4O2
• 平均质量: 436.4705896
• 单一同位素质量: 436.20861078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1OC(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27F3N4O2/c1-2-29-18-10-9-16(13-17(18)20(27-29)21(30)28-11-5-6-12-28)26-14-15-7-3-4-8-19(15)31-22(23,24)25/h3-4,7-8,16,26H,2,5-6,9-14H2,1H3
• InChIKey: MGCMYWURZFGVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-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): 1.1814167
• LogD (pH = 7.4): 2.7316532
• Log P: 4.158467
• 摩尔折射率: 119.049 cm^3
• 极化性: 41.442917 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5