3,6,7-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 847308
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H23N3O2/c1-13-5-6-16-15(3)18(25-17(16)14(13)2)19(24)21-11-20(7-8-20)12-23-10-4-9-22-23/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,21,24)
• InChIKey: SDNVGLDVFGQSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.277527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.464306
• LogD (pH = 7.4): 3.4644392
• Log P: 3.4644408
• 摩尔折射率: 108.6902 cm^3
• 极化性: 37.71855 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: 3.71
• LOG S: -4.83
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5