N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 677502
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H21N3O2/c1-23-14-7-5-13(6-8-14)18(9-10-18)17(22)20-16-12-19-15-4-2-3-11-21(15)16/h5-8,12H,2-4,9-11H2,1H3,(H,20,22)
• InChIKey: WELOYLDRCPHLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.529837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8356826
• LogD (pH = 7.4): 2.4820328
• Log P: 2.5120327
• 摩尔折射率: 88.4212 cm^3
• 极化性: 33.56885 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.32
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4