5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 670217
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1c1ccccc1)N)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-24(12-15-11-14-9-5-6-10-16(14)26-15)20(25)18-17(19(21)23-22-18)13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H3,21,22,23)
• InChIKey: AYZAQYNGYJEEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.273177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6125228
• LogD (pH = 7.4): 2.612562
• Log P: 2.6125681
• 摩尔折射率: 100.8671 cm^3
• 极化性: 38.972366 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4