N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 595945
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-15-21-11-14-25(15)13-10-17(16-7-3-2-4-8-16)22-20(27)19-24-23-18-9-5-6-12-26(18)19/h2-4,7-8,11,14,17H,5-6,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: ALNGFXDXKCHAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.892597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22575879
• LogD (pH = 7.4): 0.99377537
• Log P: 1.2386894
• 摩尔折射率: 105.0444 cm^3
• 极化性: 38.88383 Å^3
• 极化表面积: 77.63 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: 1.46
• LOG S: -3.1
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6