4-cyano-N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 647995
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ccncc2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C18H16N4O2/c1-21-11-15(10-19)9-17(21)18(23)22(13-16-3-2-8-24-16)12-14-4-6-20-7-5-14/h2-9,11H,12-13H2,1H3
• InChIKey: WNODLTKTAONAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-N-(2-furylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)-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): 1.5328195
• LogD (pH = 7.4): 1.6407967
• Log P: 1.6424162
• 摩尔折射率: 89.6436 cm^3
• 极化性: 33.31029 Å^3
• 极化表面积: 75.06 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.68
• 极化表面积: 75.06 Å^2
• 可自由旋转的化学键: 5