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

• ChemBase编号: 567869
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-8-6-13-9(2)16(24-17(13)14(19)7-8)18(23)20-10(3)15-11(4)21-22-12(15)5/h6-7,10H,1-5H3,(H,20,23)(H,21,22)
• InChIKey: GVFONFJNOYGGJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471577
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5310209
• LogD (pH = 7.4): 3.5337002
• Log P: 3.533738
• 摩尔折射率: 96.0989 cm^3
• 极化性: 36.57902 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 3.76
• LOG S: -5.85
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3