[(3-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 487642
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H33N5O2S/c1-20-16-24(28(3)26-20)25(31)30-11-9-29(10-12-30)13-14-32-22-7-4-6-21(17-22)18-27(2)19-23-8-5-15-33-23/h4-8,15-17H,9-14,18-19H2,1-3H3
• InChIKey: FUPXRSHBPAIQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.973611
• LogD (pH = 7.4): 1.7726666
• Log P: 2.82039
• 摩尔折射率: 144.9497 cm^3
• 极化性: 50.91017 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.32
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9