N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 319956
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12n(c(cn1)CNC(=O)c1oc(cc1)Cn1nccc1)cccc2C
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H17N5O2/c1-13-4-2-9-23-14(10-19-17(13)23)11-20-18(24)16-6-5-15(25-16)12-22-8-3-7-21-22/h2-10H,11-12H2,1H3,(H,20,24)
• InChIKey: ARSYFGDEYNHAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.193092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36155468
• LogD (pH = 7.4): 1.0802695
• Log P: 1.1243423
• 摩尔折射率: 105.2272 cm^3
• 极化性: 34.376045 Å^3
• 极化表面积: 77.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.81
• 极化表面积: 77.36 Å^2
• 可自由旋转的化学键: 5