2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 346665
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: n1(nc(c(c1C)CC(=O)NCC1Oc2c(c3cnccc3)cccc2C1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C27H26N4O2/c1-18-25(19(2)31(30-18)22-10-4-3-5-11-22)15-26(32)29-17-23-14-20-8-6-12-24(27(20)33-23)21-9-7-13-28-16-21/h3-13,16,23H,14-15,17H2,1-2H3,(H,29,32)
• InChIKey: KSSPZVCCTODGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.406893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5730379
• LogD (pH = 7.4): 3.6171374
• Log P: 3.6177356
• 摩尔折射率: 128.6987 cm^3
• 极化性: 50.97737 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: 3.88
• LOG S: -7.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6