3-(N-methylmethanesulfonamido)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 563900
• 分子式: C15H28N4O3S
• 平均质量: 344.47282
• 单一同位素质量: 344.18821178
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCN(S(=O)(=O)C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)CCN(S(=O)(=O)C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C15H28N4O3S/c1-11(2)19(10-14-12(3)16-18(6)13(14)4)15(20)8-9-17(5)23(7,21)22/h11H,8-10H2,1-7H3
• InChIKey: JWIVOFHWYOVFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(N-methylmethanesulfonamido)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-isopropyl-3-(N-methylmethanesulfonamido)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-isopropyl-3-[methyl(methylsulfonyl)amino]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47791547
• LogD (pH = 7.4): -0.4758703
• Log P: -0.47584417
• 摩尔折射率: 102.6845 cm^3
• 极化性: 35.563416 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6