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

• ChemBase编号: 858118
• 分子式: C24H29F4N5O
• 平均质量: 479.5135728
• 单一同位素质量: 479.23082345
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(cc(C(F)(F)F)cc1)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(cc1F)C(F)(F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H29F4N5O/c1-3-8-33-21-7-6-18(29-15-16-4-5-17(13-20(16)25)24(26,27)28)14-19(21)22(30-33)23(34)32-11-9-31(2)10-12-32/h3-5,13,18,29H,1,6-12,14-15H2,2H3
• InChIKey: HCSRMRVVCKVBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-[(4-methyl-1-piperazinyl)carbonyl]-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): -0.4967414
• LogD (pH = 7.4): 2.2548258
• Log P: 3.5636694
• 摩尔折射率: 135.092 cm^3
• 极化性: 45.46125 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: 3.21
• LOG S: -5.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6