1-(diphenylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 402196
• 分子式: C25H22N6O
• 平均质量: 422.48178
• 单一同位素质量: 422.18550935
• SMILES: n1(nnc(c1)C(=O)NCc1nc2n(c1)cccc2C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H22N6O/c1-18-9-8-14-30-16-21(27-24(18)30)15-26-25(32)22-17-31(29-28-22)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,16-17,23H,15H2,1H3,(H,26,32)
• InChIKey: PLGKWINJHBJIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.531883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3897305
• LogD (pH = 7.4): 4.0701866
• Log P: 4.09478
• 摩尔折射率: 134.8269 cm^3
• 极化性: 46.19795 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: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.93
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6