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

• ChemBase编号: 427817
• 分子式: C23H27F3N4O2
• 平均质量: 448.4812896
• 单一同位素质量: 448.20861078
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1OC(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27F3N4O2/c1-2-11-30-19-10-9-17(14-18(19)21(28-30)22(31)29-12-5-6-13-29)27-15-16-7-3-4-8-20(16)32-23(24,25)26/h2-4,7-8,17,27H,1,5-6,9-15H2
• InChIKey: KBUNBTCZRSEIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-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): 1.5568557
• LogD (pH = 7.4): 3.1081634
• Log P: 4.5329084
• 摩尔折射率: 123.4631 cm^3
• 极化性: 43.090355 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7