4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 589265
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2ccc(Cn3nc(cc3C)C)cc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H29N5O2/c1-17-12-18(2)31-27(30-17)25-7-5-6-23-14-24(35-26(23)25)15-29-28(34)22-10-8-21(9-11-22)16-33-20(4)13-19(3)32-33/h5-13,24H,14-16H2,1-4H3,(H,29,34)
• InChIKey: MAXZVTPZWIKUFC-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-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-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): 3.9263008
• LogD (pH = 7.4): 3.9297945
• Log P: 3.9298394
• 摩尔折射率: 158.0807 cm^3
• 极化性: 51.926426 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: 4.1
• LOG S: -7.87
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6