N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 388426
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-19(24-20(23-15)16-8-3-2-4-9-16)21(26)22-14-17(18-10-7-13-27-18)25-11-5-6-12-25/h2-4,7-10,13,17H,5-6,11-12,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PLZFBCLQPDKICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.619271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6091482
• LogD (pH = 7.4): 2.3215556
• Log P: 2.7090075
• 摩尔折射率: 115.101 cm^3
• 极化性: 40.313538 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.19
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6