N-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 511842
• 分子式: C12H24N4O2S
• 平均质量: 288.40956
• 单一同位素质量: 288.16199703
• SMILES: S(=O)(=O)(N(CCNC(Cn1nc(cc1C)C)C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H24N4O2S/c1-10-8-12(3)16(14-10)9-11(2)13-6-7-15(4)19(5,17)18/h8,11,13H,6-7,9H2,1-5H3
• InChIKey: PCIOJGFPCGUWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3834004
• LogD (pH = 7.4): -1.7677968
• Log P: -0.47521335
• 摩尔折射率: 87.7371 cm^3
• 极化性: 30.33337 Å^3
• 极化表面积: 67.23 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: 0.81
• LOG S: -0.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6