N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 563653
• 分子式: C23H20N6O
• 平均质量: 396.4445
• 单一同位素质量: 396.16985929
• SMILES: n12c(nc(c1)CNC(=O)c1nnn(c1)Cc1c3c(ccc1)cccc3)cccc2C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C23H20N6O/c1-16-6-4-11-22-25-19(14-29(16)22)12-24-23(30)21-15-28(27-26-21)13-18-9-5-8-17-7-2-3-10-20(17)18/h2-11,14-15H,12-13H2,1H3,(H,24,30)
• InChIKey: ITAVIMBLRPBBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.549223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4193008
• LogD (pH = 7.4): 2.9704568
• Log P: 2.9861565
• 摩尔折射率: 127.1028 cm^3
• 极化性: 44.11645 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.06
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5