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

• ChemBase编号: 781042
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c12n(c(cn1)CNC(=O)CCn1ncnc1)cccc2C
• Canonical SMILES: O=C(CCn1cncn1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C14H16N6O/c1-11-3-2-5-20-12(8-17-14(11)20)7-16-13(21)4-6-19-10-15-9-18-19/h2-3,5,8-10H,4,6-7H2,1H3,(H,16,21)
• InChIKey: WZDZQVZTDXXNKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.965793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97245526
• LogD (pH = 7.4): -0.25357142
• Log P: -0.20948504
• 摩尔折射率: 91.0481 cm^3
• 极化性: 29.16736 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.21
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5