2,5-dimethyl-1-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 332530
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NCCN1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-15-14-18(16(2)22(15)17-8-4-3-5-9-17)19(23)20-10-13-21-11-6-7-12-21/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,20,23)
• InChIKey: ZATIDONOOWZVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-1-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrrole-3-carboxamide
• 别名: 2,5-dimethyl-1-phenyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.178868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0049469634
• LogD (pH = 7.4): 1.7648886
• Log P: 2.8326454
• 摩尔折射率: 105.645 cm^3
• 极化性: 36.539383 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.99
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5