N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(2R)-2-methylpiperazine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 347012
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@@H](CNCC2)C)ccc1)NCc1cn(nc1)C
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-9-18-6-7-22(13)17(23)15-4-3-5-16(8-15)26(24,25)20-11-14-10-19-21(2)12-14/h3-5,8,10,12-13,18,20H,6-7,9,11H2,1-2H3/t13-/m1/s1
• InChIKey: VVVWQADGOCSOAV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[(2R)-2-methylpiperazine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[(2R)-2-methylpiperazine-1-carbonyl]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
• 别名: 3-{[(2R)-2-methylpiperazin-1-yl]carbonyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.871551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.249287
• LogD (pH = 7.4): -0.5211406
• Log P: 0.048869826
• 摩尔折射率: 110.6746 cm^3
• 极化性: 38.48602 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.6
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4