N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 661389
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C19H23N3O2/c1-5-8-22-14(4)17(13(3)21-22)11-20-19(23)15-6-7-18-16(10-15)9-12(2)24-18/h6-7,9-10H,5,8,11H2,1-4H3,(H,20,23)
• InChIKey: BSSFXRJQKBHBGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.766908
• LogD (pH = 7.4): 2.7688174
• Log P: 2.768842
• 摩尔折射率: 106.5537 cm^3
• 极化性: 36.50885 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.81
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5