N-methyl-3-[(2R)-2-methylpiperazine-1-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 732739
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@@H](CNCC2)C)ccc1)N(CCn1nccc1)C
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1cccc(c1)S(=O)(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C18H25N5O3S/c1-15-14-19-8-10-23(15)18(24)16-5-3-6-17(13-16)27(25,26)21(2)11-12-22-9-4-7-20-22/h3-7,9,13,15,19H,8,10-12,14H2,1-2H3/t15-/m1/s1
• InChIKey: UHRVCPJBUUMASZ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2R)-2-methylpiperazine-1-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-[(2R)-2-methylpiperazine-1-carbonyl]-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• 别名: N-methyl-3-{[(2R)-2-methylpiperazin-1-yl]carbonyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9487698
• LogD (pH = 7.4): -0.21933177
• Log P: 0.43484873
• 摩尔折射率: 115.0477 cm^3
• 极化性: 40.400963 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.37
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5