1-methyl-5-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1H-pyrrole-3-carbonitrile

• ChemBase编号: 629470
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O2/c1-19-12-14(11-18)10-15(19)17(24)22-8-6-20(7-9-22)13-16(23)21-4-2-3-5-21/h10,12H,2-9,13H2,1H3
• InChIKey: UCMOWQURVFCBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}pyrrole-3-carbonitrile
• 别名: 1-methyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6713354
• LogD (pH = 7.4): -0.2857875
• Log P: -0.2777944
• 摩尔折射率: 91.4757 cm^3
• 极化性: 34.192726 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.34
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 3