N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 672376
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-16-5-4-6-20(13-16)26-11-9-25(10-12-26)8-7-21(27)22-17(2)14-19-15-18(3)23-24-19/h4-6,13,15,17H,7-12,14H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: AAANSLMZDRNECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.830452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40551817
• LogD (pH = 7.4): 1.3661939
• Log P: 2.1301234
• 摩尔折射率: 111.134 cm^3
• 极化性: 41.818336 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7