1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 472830
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(o1)Cn1cncc1)N1CCCC1
• InChI: InChI=1S/C18H23N5O3/c24-17(22-7-1-2-8-22)15-11-19-6-10-23(15)18(25)16-4-3-14(26-16)12-21-9-5-20-13-21/h3-5,9,13,15,19H,1-2,6-8,10-12H2
• InChIKey: SUJOGCLOBLEQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.836496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8162122
• LogD (pH = 7.4): -0.9464151
• Log P: -0.7186166
• 摩尔折射率: 95.4042 cm^3
• 极化性: 36.1183 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.46
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 4