N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 363467
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C19H18N6O/c26-19(16-6-7-17-20-9-11-24(17)13-16)21-12-18-23-22-14-25(18)10-8-15-4-2-1-3-5-15/h1-7,9,11,13-14H,8,10,12H2,(H,21,26)
• InChIKey: WEGKTGSLYHJRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.086195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15816586
• LogD (pH = 7.4): 0.76459855
• Log P: 0.7893941
• 摩尔折射率: 101.2864 cm^3
• 极化性: 36.614506 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.05
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6