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

• ChemBase编号: 223151
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C)C(=O)NC(C)C
• InChI: InChI=1S/C24H31N5O3/c1-14(2)25-24(31)17-13-28(3)20(21(17)32-5)22-27-18-12-16(10-11-19(18)29(22)4)26-23(30)15-8-6-7-9-15/h10-15H,6-9H2,1-5H3,(H,25,31)(H,26,30)
• InChIKey: TVBIWDKAXXGXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyclopentaneamido-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-cyclopentaneamido-1-methyl-1,3-benzodiazol-2-yl)-N-isopropyl-4-methoxy-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164279061
• PubChem CID: 45490733

理论计算性质

• Acid pKa: 13.231613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.292375
• LogD (pH = 7.4): 3.3277118
• Log P: 3.3281837
• 摩尔折射率: 135.5697 cm^3
• 极化性: 48.53028 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