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

• ChemBase编号: 534737
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1OC(F)(F)F)C)N1CCCC1
• InChI: InChI=1S/C21H25F3N4O2/c1-27-17-9-8-15(12-16(17)19(26-27)20(29)28-10-4-5-11-28)25-13-14-6-2-3-7-18(14)30-21(22,23)24/h2-3,6-7,15,25H,4-5,8-13H2,1H3
• InChIKey: PBHJIMPDGCJKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(pyrrolidine-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(pyrrolidine-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-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): 0.8238971
• LogD (pH = 7.4): 2.3733654
• Log P: 3.8016586
• 摩尔折射率: 114.3004 cm^3
• 极化性: 39.62203 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5