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

• ChemBase编号: 636692
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C17H21N3O2/c1-4-20-12(3)15(10-19-20)17(21)18-9-13-5-6-16-14(8-13)7-11(2)22-16/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,18,21)
• InChIKey: IIMHODDIYQHJLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0550122
• LogD (pH = 7.4): 2.055056
• Log P: 2.0550568
• 摩尔折射率: 97.639 cm^3
• 极化性: 32.169903 Å^3
• 极化表面积: 56.15 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: 2.54
• LOG S: -3.55
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4