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

• ChemBase编号: 530692
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1n(cc(c1)CCN(C(=O)CCN1CCN(c2cc(ccc2)C)CC1)C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C21H31N5O/c1-18-5-4-6-20(15-18)26-13-11-25(12-14-26)10-8-21(27)23(2)9-7-19-16-22-24(3)17-19/h4-6,15-17H,7-14H2,1-3H3
• InChIKey: NNIFIBODWQBLOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.393333
• LogD (pH = 7.4): 1.3808863
• Log P: 2.2382305
• 摩尔折射率: 122.2485 cm^3
• 极化性: 41.817444 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.75
• LOG S: -3.39
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7