2-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 720490
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2oc(cc2)Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C21H21N5O2/c1-14-4-6-16-17(11-14)24-20(23-16)18-3-2-9-26(18)21(27)19-7-5-15(28-19)12-25-10-8-22-13-25/h4-8,10-11,13,18H,2-3,9,12H2,1H3,(H,23,24)
• InChIKey: ZLIMGRAFPHTSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6034355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6078476
• LogD (pH = 7.4): 2.2321112
• Log P: 2.2962382
• 摩尔折射率: 104.8399 cm^3
• 极化性: 40.50856 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4