N-{2-[({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]ethyl}acetamide

• ChemBase编号: 498072
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: n1n(cc(c1C)CNCCNC(=O)C)CCN1CCSCC1
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1C)CCN1CCSCC1
• InChI: InChI=1S/C15H27N5OS/c1-13-15(11-16-3-4-17-14(2)21)12-20(18-13)6-5-19-7-9-22-10-8-19/h12,16H,3-11H2,1-2H3,(H,17,21)
• InChIKey: WNRQWNRMAQNRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}methyl)amino]ethyl}acetamide
• 别名: N-[2-({[3-methyl-1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.66427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4726133
• LogD (pH = 7.4): -2.0571814
• Log P: -0.50750905
• 摩尔折射率: 103.5737 cm^3
• 极化性: 35.668003 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.89
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8