N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 707727
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-11(2)20-10-13(8-19-20)17(21)18-9-16-12(3)14-6-4-5-7-15(14)22-16/h4-8,10-11H,9H2,1-3H3,(H,18,21)
• InChIKey: HEUKWPKCVMFNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.19639
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.565812
• LogD (pH = 7.4): 2.5658236
• Log P: 2.5658243
• 摩尔折射率: 96.4763 cm^3
• 极化性: 32.98961 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 3.11
• LOG S: -4.03
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4