4-cyano-N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 452795
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(C(=O)N(C(CN(C)C)c2ccccc2)C)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(C(c1ccccc1)CN(C)C)C)C
• InChI: InChI=1S/C18H22N4O/c1-20(2)13-17(15-8-6-5-7-9-15)22(4)18(23)16-10-14(11-19)12-21(16)3/h5-10,12,17H,13H2,1-4H3
• InChIKey: CJUJJPBATDSPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethylpyrrole-2-carboxamide
• 别名: 4-cyano-N-[2-(dimethylamino)-1-phenylethyl]-N,1-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41897252
• LogD (pH = 7.4): 1.3536736
• Log P: 2.1537805
• 摩尔折射率: 92.4863 cm^3
• 极化性: 34.792446 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.22
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5