N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 663787
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12C(C(=O)NCc3n(cnn3)CCc3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C18H21N7O/c26-18(17-16-14(6-8-19-17)21-11-22-16)20-10-15-24-23-12-25(15)9-7-13-4-2-1-3-5-13/h1-5,11-12,17,19H,6-10H2,(H,20,26)(H,21,22)
• InChIKey: CIUXZWPAAVNZEP-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}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.495464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.646808
• LogD (pH = 7.4): -0.5075539
• Log P: -0.40763557
• 摩尔折射率: 99.11 cm^3
• 极化性: 36.935436 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.45
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6