N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 222880
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27N5O3/c1-26-13-16(23(30)28-10-4-5-11-28)20(31-3)19(26)21-25-17-12-15(8-9-18(17)27(21)2)24-22(29)14-6-7-14/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,24,29)
• InChIKey: LGNFQEXEWVDCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}cyclopropanecarboxamide

登记号

• PubChem SID: 164278790
• PubChem CID: 45490539

理论计算性质

• Acid pKa: 13.509055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2593448
• LogD (pH = 7.4): 2.2946656
• Log P: 2.295137
• 摩尔折射率: 129.638 cm^3
• 极化性: 45.960308 Å^3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds