N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 459284
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C19H21N3O3/c1-11-13-8-7-12(24-3)9-17(13)25-18(11)19(23)22(2)10-16-14-5-4-6-15(14)20-21-16/h7-9H,4-6,10H2,1-3H3,(H,20,21)
• InChIKey: AVCCUIGDHBMPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 95.7877 cm^3
• 极化性: 36.5469 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.661674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.535594
• LogD (pH = 7.4): 2.536363
• Log P: 2.5363727

Provided by Chembridge

• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.94