6-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 369718
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H18N6O/c1-13-7-8-15-20-14(12-23(15)11-13)18(25)19-9-4-6-17-22-21-16-5-2-3-10-24(16)17/h2-3,5,7-8,10-12H,4,6,9H2,1H3,(H,19,25)
• InChIKey: SVVCVEFWNCYJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.677632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8730041
• LogD (pH = 7.4): 0.88218457
• Log P: 0.88230294
• 摩尔折射率: 98.0693 cm^3
• 极化性: 35.096066 Å^3
• 极化表面积: 76.59 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: 2.11
• LOG S: -3.44
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 5