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

• ChemBase编号: 789573
• 分子式: C24H30F3N5O
• 平均质量: 461.5231096
• 单一同位素质量: 461.24024527
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(C(F)(F)F)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1C(F)(F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H30F3N5O/c1-3-10-32-21-9-8-18(28-16-17-6-4-5-7-20(17)24(25,26)27)15-19(21)22(29-32)23(33)31-13-11-30(2)12-14-31/h3-7,18,28H,1,8-16H2,2H3
• InChIKey: HURCVOZJDNBGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-[2-(trifluoromethyl)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): -0.88745856
• LogD (pH = 7.4): 1.5242332
• Log P: 3.4209676
• 摩尔折射率: 134.8756 cm^3
• 极化性: 45.703743 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.74
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6