N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 459214
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1ccc(N2CCN(CC2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H29N5O/c1-4-23(15-17-14-21-25(5-2)16-17)20(26)18-6-8-19(9-7-18)24-12-10-22(3)11-13-24/h6-9,14,16H,4-5,10-13,15H2,1-3H3
• InChIKey: UNCRBYNSCKUXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14960413
• LogD (pH = 7.4): 1.5725956
• Log P: 2.0923507
• 摩尔折射率: 118.4217 cm^3
• 极化性: 39.828556 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.07
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6