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

• ChemBase编号: 698398
• 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)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cccc(c1)OC(F)(F)F)CC2)C)N1CCCC1
• InChI: InChI=1S/C21H25F3N4O2/c1-27-18-8-7-15(12-17(18)19(26-27)20(29)28-9-2-3-10-28)25-13-14-5-4-6-16(11-14)30-21(22,23)24/h4-6,11,15,25H,2-3,7-10,12-13H2,1H3
• InChIKey: SHMCESKJNALYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(pyrrolidine-1-carbonyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(pyrrolidine-1-carbonyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-3-(1-pyrrolidinylcarbonyl)-N-[3-(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): 0.6772548
• LogD (pH = 7.4): 1.9639027
• Log P: 3.8016586
• 摩尔折射率: 114.3004 cm^3
• 极化性: 39.621838 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: -5.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5