2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 555132
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN(CC(=O)NCC)CC2)ccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H29N5O/c1-4-21-20(26)15-24-10-8-23(9-11-24)14-18-6-5-7-19(13-18)25-17(3)12-16(2)22-25/h5-7,12-13H,4,8-11,14-15H2,1-3H3,(H,21,26)
• InChIKey: NLXBWLHHZLJEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.907232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6528414
• LogD (pH = 7.4): 1.0208393
• Log P: 1.4300369
• 摩尔折射率: 106.3058 cm^3
• 极化性: 41.042892 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: 1.99
• LOG S: -3.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6