4-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine

• ChemBase编号: 445218
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(N1CC(c2cc(ncc2)c2ccncc2)CC1)c1n(ccc1)C
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C20H20N4O/c1-23-11-2-3-19(23)20(25)24-12-7-17(14-24)16-6-10-22-18(13-16)15-4-8-21-9-5-15/h2-6,8-11,13,17H,7,12,14H2,1H3
• InChIKey: RODNFOBSEORGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.956237
• LogD (pH = 7.4): 1.9965703
• Log P: 1.9971046
• 摩尔折射率: 97.0208 cm^3
• 极化性: 38.031773 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3