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

• ChemBase编号: 460840
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2n(CC(N3CCCC3)c3occc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H21N5O/c1-13-16(20-12-19-13)17-18-6-9-22(17)11-14(15-5-4-10-23-15)21-7-2-3-8-21/h4-6,9-10,12,14H,2-3,7-8,11H2,1H3,(H,19,20)
• InChIKey: ATTJKKXPAAXFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.189504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.150464
• LogD (pH = 7.4): -0.070746735
• Log P: 1.3050522
• 摩尔折射率: 98.6687 cm^3
• 极化性: 34.20517 Å^3
• 极化表面积: 62.88 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: 1
• Log P: 2.05
• LOG S: -2.21
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5