N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 358995
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CN(C(=O)c1cccc2n1ncc2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H19N5O/c1-13-5-3-7-15-18(13)22-17(21-15)10-12-23(2)19(25)16-8-4-6-14-9-11-20-24(14)16/h3-9,11H,10,12H2,1-2H3,(H,21,22)
• InChIKey: NVTPITCYYNGJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1741009
• LogD (pH = 7.4): 2.5474546
• Log P: 2.5555084
• 摩尔折射率: 107.3179 cm^3
• 极化性: 38.00105 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.4
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4