7-chloro-N-cyclopropyl-3,5-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 505846
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)c(c2c(o1)c(cc(c2)C)Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H24ClN3O2/c1-11-8-16-12(2)19(27-20(16)18(22)9-11)21(26)25(15-6-7-15)10-17-13(3)23-24(5)14(17)4/h8-9,15H,6-7,10H2,1-5H3
• InChIKey: HREGLFJZSDUUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-cyclopropyl-3,5-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-cyclopropyl-3,5-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-cyclopropyl-3,5-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9280083
• LogD (pH = 7.4): 3.9300532
• Log P: 3.9300795
• 摩尔折射率: 119.004 cm^3
• 极化性: 41.292145 Å^3
• 极化表面积: 51.27 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -7.01
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4