N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 467256
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N5O2/c22-16(19-15-9-18-14-3-1-2-7-21(14)15)13-5-4-12(23-13)10-20-8-6-17-11-20/h4-6,8-9,11H,1-3,7,10H2,(H,19,22)
• InChIKey: CGGWHFXNOHXTOC-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}-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(imidazol-1-ylmethyl)furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.76756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31381595
• LogD (pH = 7.4): 0.77532154
• Log P: 0.86419094
• 摩尔折射率: 85.3658 cm^3
• 极化性: 31.322979 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.16
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 4