4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 715127
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C17H28N4/c1-6-16-12-20(7-8-21(16)13(2)3)11-15-9-17(10-18)19(5)14(15)4/h9,13,16H,6-8,11-12H2,1-5H3
• InChIKey: JCLPQCQBEADNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5619942
• LogD (pH = 7.4): 0.88990486
• Log P: 2.7534614
• 摩尔折射率: 89.1653 cm^3
• 极化性: 34.146267 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.12
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4