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

• ChemBase编号: 578286
• 分子式: C22H26F4N4O
• 平均质量: 438.4616528
• 单一同位素质量: 438.20427435
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(C(F)(F)F)ccc1F)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc(ccc1F)C(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26F4N4O/c1-2-30-19-8-6-16(12-17(19)20(28-30)21(31)29-9-3-4-10-29)27-13-14-11-15(22(24,25)26)5-7-18(14)23/h5,7,11,16,27H,2-4,6,8-10,12-13H2,1H3
• InChIKey: MAVFBJUMKWXOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8939444
• LogD (pH = 7.4): 2.5420907
• Log P: 3.7479055
• 摩尔折射率: 122.1688 cm^3
• 极化性: 40.471344 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4