7-chloro-N,3,5-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 527181
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1oc2c(c1C)cc(cc2Cl)C)C
• InChI: InChI=1S/C17H18ClN3O2/c1-9-5-13-11(3)15(23-16(13)14(18)6-9)17(22)21(4)8-12-7-10(2)19-20-12/h5-7H,8H2,1-4H3,(H,19,20)
• InChIKey: CALOQYWXRTYYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N,3,5-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N,3,5-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N,3,5-trimethyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2907772
• LogD (pH = 7.4): 3.2909384
• Log P: 3.2909405
• 摩尔折射率: 91.4631 cm^3
• 极化性: 34.820652 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: 3.49
• LOG S: -4.67
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3