3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 400948
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-15-7-11-25(24-15)12-8-20(26)23-14-18-13-17-3-2-4-19(21(17)27-18)16-5-9-22-10-6-16/h2-7,9-11,18H,8,12-14H2,1H3,(H,23,26)
• InChIKey: ZYYDFWMHLUPUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.300177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7839625
• LogD (pH = 7.4): 1.8367388
• Log P: 1.8374636
• 摩尔折射率: 113.5671 cm^3
• 极化性: 40.74802 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.42
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6