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

• ChemBase编号: 692450
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc2cc(oc2cc1)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C19H23N3O2/c1-5-22-14(4)17(13(3)21-22)8-9-20-19(23)15-6-7-18-16(11-15)10-12(2)24-18/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,23)
• InChIKey: BDJMAZLXLBSLFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.532645
• LogD (pH = 7.4): 2.5349512
• Log P: 2.5349808
• 摩尔折射率: 106.7847 cm^3
• 极化性: 36.510593 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: 3.19
• LOG S: -4.3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5