N,2,5-trimethyl-1-phenyl-N-[1-(pyridin-3-yl)propyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 476731
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cc(n(c1C)c1ccccc1)C)C)c1cccnc1
• InChI: InChI=1S/C22H25N3O/c1-5-21(18-10-9-13-23-15-18)24(4)22(26)20-14-16(2)25(17(20)3)19-11-7-6-8-12-19/h6-15,21H,5H2,1-4H3
• InChIKey: VQEZZFSUPYLTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-1-phenyl-N-[1-(pyridin-3-yl)propyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N,2,5-trimethyl-1-phenyl-N-[1-(pyridin-3-yl)propyl]pyrrole-3-carboxamide
• 别名: N,2,5-trimethyl-1-phenyl-N-(1-pyridin-3-ylpropyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0091715
• LogD (pH = 7.4): 4.076824
• Log P: 4.077778
• 摩尔折射率: 116.3801 cm^3
• 极化性: 40.76081 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.38
• LOG S: -3.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5