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

• ChemBase编号: 345596
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2Oc3c(c4ncccn4)cccc3C2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C25H23N5O2/c1-16-12-17(2)30(29-16)20-8-3-7-19(13-20)25(31)28-15-21-14-18-6-4-9-22(23(18)32-21)24-26-10-5-11-27-24/h3-13,21H,14-15H2,1-2H3,(H,28,31)
• InChIKey: RGKRLYKYPATQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.145229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4527905
• LogD (pH = 7.4): 3.4541018
• Log P: 3.4541185
• 摩尔折射率: 133.7434 cm^3
• 极化性: 47.3204 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -7.14
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5