3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide

• ChemBase编号: 687304
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(nn(c1C)CCC(=O)NCC1Cc2c(OC1)cccc2)C)C(=O)C
• Canonical SMILES: O=C(CCn1nc(c(c1C)C(=O)C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-13-20(15(3)24)14(2)23(22-13)9-8-19(25)21-11-16-10-17-6-4-5-7-18(17)26-12-16/h4-7,16H,8-12H2,1-3H3,(H,21,25)
• InChIKey: QUFLGYKSOMWQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)propanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.047241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.209245
• LogD (pH = 7.4): 1.2098662
• Log P: 1.2098742
• 摩尔折射率: 111.0803 cm^3
• 极化性: 38.050396 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6