5-(5-cyclopropaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 222970
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)NC(C)C
• InChI: InChI=1S/C22H27N5O3/c1-12(2)23-22(29)15-11-26(3)18(19(15)30-5)20-25-16-10-14(8-9-17(16)27(20)4)24-21(28)13-6-7-13/h8-13H,6-7H2,1-5H3,(H,23,29)(H,24,28)
• InChIKey: WYVXCJRVKMRPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopropaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-cyclopropaneamido-1-methyl-1,3-benzodiazol-2-yl)-N-isopropyl-4-methoxy-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278880
• PubChem CID: 45490611

理论计算性质

• Acid pKa: 13.231597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4032378
• LogD (pH = 7.4): 2.4385746
• Log P: 2.4390464
• 摩尔折射率: 126.3677 cm^3
• 极化性: 44.84701 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5
• 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