1-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}methyl)-N,N-dimethylcyclohexan-1-amine

• ChemBase编号: 733300
• 分子式: C17H32N4
• 平均质量: 292.46278
• 单一同位素质量: 292.26269704
• SMILES: n1(nc(cc1C)C)CC(NCC1(N(C)C)CCCCC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C17H32N4/c1-14-11-16(3)21(19-14)12-15(2)18-13-17(20(4)5)9-7-6-8-10-17/h11,15,18H,6-10,12-13H2,1-5H3
• InChIKey: JZRTXINZMQIXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}methyl)-N,N-dimethylcyclohexan-1-amine
• IUPAC传统名: 1-({[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}methyl)-N,N-dimethylcyclohexan-1-amine
• 别名: 1-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}methyl)-N,N-dimethylcyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4219962
• LogD (pH = 7.4): -0.10874283
• Log P: 2.5258927
• 摩尔折射率: 100.7687 cm^3
• 极化性: 35.018757 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.14
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6