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

• ChemBase编号: 346066
• 分子式: C23H26F4N4O
• 平均质量: 450.4723528
• 单一同位素质量: 450.20427435
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(C(F)(F)F)cc(c1)F)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)cc(c1)C(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H26F4N4O/c1-2-7-31-20-6-5-18(13-19(20)21(29-31)22(32)30-8-3-4-9-30)28-14-15-10-16(23(25,26)27)12-17(24)11-15/h2,10-12,18,28H,1,3-9,13-14H2
• InChIKey: UTZLRJJYGQGDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[3-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): 1.0636955
• LogD (pH = 7.4): 2.5011663
• Log P: 4.1223474
• 摩尔折射率: 126.5829 cm^3
• 极化性: 42.11223 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6