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

• ChemBase编号: 518865
• 分子式: C24H30F3N5O2
• 平均质量: 477.5225096
• 单一同位素质量: 477.23515989
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC(F)(F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H30F3N5O2/c1-3-9-32-21-8-7-18(28-16-17-5-4-6-19(14-17)34-24(25,26)27)15-20(21)22(29-32)23(33)31-12-10-30(2)11-13-31/h3-6,14,18,28H,1,7-13,15-16H2,2H3
• InChIKey: WWHNLOJUIPWTDS-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-{[3-(trifluoromethoxy)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-{[3-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-[3-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33671695
• LogD (pH = 7.4): 2.067576
• Log P: 3.9742308
• 摩尔折射率: 131.9722 cm^3
• 极化性: 46.44428 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.78
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7