N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 624826
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc2c(OCC2)cc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H19N3O2/c1-10(7-14-8-11(2)18-19-14)17-16(20)13-3-4-15-12(9-13)5-6-21-15/h3-4,8-10H,5-7H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: VMQRJDQBPCIAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.722178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4850172
• LogD (pH = 7.4): 1.4863259
• Log P: 1.4863425
• 摩尔折射率: 81.8591 cm^3
• 极化性: 30.404263 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.95
• LOG S: -2.95
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4