N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-[(4-propylpiperazin-1-yl)methyl]benzamide

• ChemBase编号: 587239
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(NC(=O)c2cc(CN3CCN(CC3)CCC)ccc2)c(cnn1C)C
• Canonical SMILES: CCCN1CCN(CC1)Cc1cccc(c1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C20H29N5O/c1-4-8-24-9-11-25(12-10-24)15-17-6-5-7-18(13-17)20(26)22-19-16(2)14-21-23(19)3/h5-7,13-14H,4,8-12,15H2,1-3H3,(H,22,26)
• InChIKey: OXTBCFFLQZAUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-[(4-propylpiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-3-[(4-propylpiperazin-1-yl)methyl]benzamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-[(4-propylpiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.232963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20455448
• LogD (pH = 7.4): 1.5224589
• Log P: 2.7635498
• 摩尔折射率: 118.6548 cm^3
• 极化性: 40.325764 Å^3
• 极化表面积: 53.4 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: 2.16
• LOG S: -3.63
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6