N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 474049
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C18H21N3O4/c1-23-15-9-17-16(24-6-7-25-17)8-12(15)10-19-18(22)13-11-20-21-5-3-2-4-14(13)21/h8-9,11H,2-7,10H2,1H3,(H,19,22)
• InChIKey: BGQMJQPUJADRPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.635762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2484378
• LogD (pH = 7.4): 1.2484754
• Log P: 1.2484761
• 摩尔折射率: 103.5128 cm^3
• 极化性: 34.764008 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4