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

• ChemBase编号: 223075
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)N1CCCC1)O
• Canonical SMILES: O=C(C1CC1)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCC1
• InChI: InChI=1S/C22H25N5O3/c1-25-12-15(22(30)27-9-3-4-10-27)19(28)18(25)20-24-16-11-14(7-8-17(16)26(20)2)23-21(29)13-5-6-13/h7-8,11-13,28H,3-6,9-10H2,1-2H3,(H,23,29)
• InChIKey: UKQPVOXUAATRHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278985
• PubChem CID: 45490675

理论计算性质

• Acid pKa: 7.4277396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7575178
• LogD (pH = 7.4): 2.5196888
• Log P: 2.7992427
• 摩尔折射率: 125.1557 cm^3
• 极化性: 44.04759 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 3
• 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