N-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 605641
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H24N4O3/c1-13(24)20-16-5-6-23(12-16)11-15-10-22(2)21-19(15)14-3-4-17-18(9-14)26-8-7-25-17/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: WYYINAPVRSSTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.323242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.616656
• LogD (pH = 7.4): 0.14844829
• Log P: 0.8587755
• 摩尔折射率: 109.1859 cm^3
• 极化性: 39.04256 Å^3
• 极化表面积: 68.62 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: -0.09
• LOG S: -3.03
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4