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

• ChemBase编号: 398242
• 分子式: C23H27F3N4O
• 平均质量: 432.4818896
• 单一同位素质量: 432.21369616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1)C(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27F3N4O/c1-2-11-30-20-10-9-18(27-15-16-5-7-17(8-6-16)23(24,25)26)14-19(20)21(28-30)22(31)29-12-3-4-13-29/h2,5-8,18,27H,1,3-4,9-15H2
• InChIKey: GCBQNWAZWDWGGW-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-{[4-(trifluoromethyl)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-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-pyrrolidinylcarbonyl)-N-[4-(trifluoromethyl)benzyl]-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): 0.8400409
• LogD (pH = 7.4): 2.0775907
• Log P: 3.9796455
• 摩尔折射率: 126.3665 cm^3
• 极化性: 42.34632 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: 2.96
• LOG S: -6.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6