N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 751853
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(N(C(=O)c2oc3c(c2)cccc3)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)[nH]nc1C)C)C)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-10-16(11(2)19-18-10)12(3)20(4)17(21)15-9-13-7-5-6-8-14(13)22-15/h5-9,12H,1-4H3,(H,18,19)
• InChIKey: MRSDBTYKVSHTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.01216
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.123817
• LogD (pH = 7.4): 2.1264923
• Log P: 2.1265264
• 摩尔折射率: 86.1084 cm^3
• 极化性: 32.992203 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.79
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3