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

• ChemBase编号: 721109
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C27H27N5O2/c1-16-10-18(3)32(31-16)23-7-5-6-21(12-23)27(33)29-15-24-13-22-11-20(8-9-25(22)34-24)26-19(4)28-14-17(2)30-26/h5-12,14,24H,13,15H2,1-4H3,(H,29,33)
• InChIKey: DTDKLQRZJYXNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)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): 3.0671408
• LogD (pH = 7.4): 3.0684714
• Log P: 3.0684886
• 摩尔折射率: 131.3014 cm^3
• 极化性: 51.527206 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: 4.49
• LOG S: -8.44
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5