N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 413447
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2n(nc1)cccc2)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C16H20N6O/c1-11(2)8-13(15-17-10-19-21(15)3)20-16(23)12-9-18-22-7-5-4-6-14(12)22/h4-7,9-11,13H,8H2,1-3H3,(H,20,23)
• InChIKey: AEMKZOYTJPIBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.63304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.939302
• LogD (pH = 7.4): 1.9393508
• Log P: 1.9393537
• 摩尔折射率: 110.1376 cm^3
• 极化性: 33.282776 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: 1.39
• LOG S: -2.67
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5