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

• ChemBase编号: 399088
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-24-15-6-5-14-8-13(12-25-18(14)9-15)10-20-19(23)16-11-21-22-7-3-2-4-17(16)22/h2-7,9,11,13H,8,10,12H2,1H3,(H,20,23)
• InChIKey: YBBCCHUBAKEZBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.208277
• LogD (pH = 7.4): 2.2082875
• Log P: 2.2082877
• 摩尔折射率: 104.8882 cm^3
• 极化性: 36.214176 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.76
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4