1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 751026
• 分子式: C17H26F3N5O
• 平均质量: 373.4164496
• 单一同位素质量: 373.20894514
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(F)(F)F)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(F)(F)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H26F3N5O/c1-3-25-14-5-4-12(21-11-17(18,19)20)10-13(14)15(22-25)16(26)24-8-6-23(2)7-9-24/h12,21H,3-11H2,1-2H3
• InChIKey: RJCBFIXMBGTHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-(2,2,2-trifluoroethyl)-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): 0.13252498
• LogD (pH = 7.4): 1.3254418
• Log P: 1.3993003
• 摩尔折射率: 105.3253 cm^3
• 极化性: 34.59756 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.96
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3