N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(4-methoxyphenyl)-4-methyl-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 362820
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1nc(c(c1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1C)CC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-11-25(23-20(13)15-6-8-16(27-3)9-7-15)12-19(26)21-18-10-17(14-4-5-14)22-24(18)2/h6-11,14H,4-5,12H2,1-3H3,(H,21,26)
• InChIKey: JIWHEUPTMWSFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1300554
• LogD (pH = 7.4): 3.1305275
• Log P: 3.1305344
• 摩尔折射率: 125.7393 cm^3
• 极化性: 40.11989 Å^3
• 极化表面积: 73.97 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: 2.51
• LOG S: -4.01
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6