N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase编号: 687158
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(c(cn1)C)NC(=O)CCC(=O)c1ccc(cc1)OC)C(C1CC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-12-21-23(14(2)15-4-5-15)20(13)22-19(25)11-10-18(24)16-6-8-17(26-3)9-7-16/h6-9,12,14-15H,4-5,10-11H2,1-3H3,(H,22,25)
• InChIKey: MHIUQLCZAGGFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.768798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.860049
• LogD (pH = 7.4): 2.8601105
• Log P: 2.8601115
• 摩尔折射率: 111.6533 cm^3
• 极化性: 38.035854 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8