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

• ChemBase编号: 342034
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2Oc3c(c4ncccc4)cccc3C2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C27H26N4O2/c1-18-14-19(2)31(30-18)17-20-9-11-21(12-10-20)27(32)29-16-23-15-22-6-5-7-24(26(22)33-23)25-8-3-4-13-28-25/h3-14,23H,15-17H2,1-2H3,(H,29,32)
• InChIKey: TVPZOQIABLJCOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0252075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0810914
• LogD (pH = 7.4): 4.0898232
• Log P: 4.0899353
• 摩尔折射率: 139.4296 cm^3
• 极化性: 49.980713 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: 4.03
• LOG S: -7.7
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6