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

• ChemBase编号: 410872
• 分子式: C21H24F4N4O
• 平均质量: 424.4350728
• 单一同位素质量: 424.18862429
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)cc(c1)F)C(=O)N1CCCC1
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F4N4O/c1-28-18-5-4-16(11-17(18)19(27-28)20(30)29-6-2-3-7-29)26-12-13-8-14(21(23,24)25)10-15(22)9-13/h8-10,16,26H,2-7,11-12H2,1H3
• InChIKey: OUWWWHPOLJORIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-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-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-methyl-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): 0.33112693
• LogD (pH = 7.4): 1.7662551
• Log P: 3.3910975
• 摩尔折射率: 117.4202 cm^3
• 极化性: 38.655388 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4