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

• ChemBase编号: 343122
• 分子式: C26H24ClN5O2
• 平均质量: 473.95406
• 单一同位素质量: 473.16185271
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2Oc3c(c4nccnc4)cc(cc3C2)Cl)cc1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C26H24ClN5O2/c1-16-9-17(2)32(31-16)15-18-3-5-19(6-4-18)26(33)30-13-22-11-20-10-21(27)12-23(25(20)34-22)24-14-28-7-8-29-24/h3-10,12,14,22H,11,13,15H2,1-2H3,(H,30,33)
• InChIKey: DIEBDTXORZHJHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0252075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4735365
• LogD (pH = 7.4): 3.4762726
• Log P: 3.4763076
• 摩尔折射率: 142.0775 cm^3
• 极化性: 50.929287 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -7.73
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6