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

• ChemBase编号: 668391
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ncc1)C)C(NC(=O)CCN1CCN(c2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-4-19(20-8-10-22-24(20)3)23-21(27)9-11-25-12-14-26(15-13-25)18-7-5-6-17(2)16-18/h5-8,10,16,19H,4,9,11-15H2,1-3H3,(H,23,27)
• InChIKey: ONRUULFBODWRLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027243245
• LogD (pH = 7.4): 1.7992162
• Log P: 2.584992
• 摩尔折射率: 121.4171 cm^3
• 极化性: 41.816006 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7