N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 608602
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20N4O3/c1-13(16-12-22-24(14(16)2)19-5-3-4-8-21-19)23-20(25)15-6-7-17-18(11-15)27-10-9-26-17/h3-8,11-13H,9-10H2,1-2H3,(H,23,25)
• InChIKey: MEZWEMQHTUBTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.673363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3637807
• LogD (pH = 7.4): 2.3639061
• Log P: 2.3639078
• 摩尔折射率: 101.6899 cm^3
• 极化性: 38.029728 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.17
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4