2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

• ChemBase编号: 393180
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(nc(c(c1C)CC(=O)NCc1cc2c(OC(C2)(C)C)cc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C24H27N3O2/c1-16-21(17(2)27(26-16)20-8-6-5-7-9-20)13-23(28)25-15-18-10-11-22-19(12-18)14-24(3,4)29-22/h5-12H,13-15H2,1-4H3,(H,25,28)
• InChIKey: YBZFEBVBKQPRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]acetamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.442861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7474177
• LogD (pH = 7.4): 3.7483082
• Log P: 3.7483196
• 摩尔折射率: 115.6298 cm^3
• 极化性: 44.496456 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5