4-methanesulfonyl-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 334668
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(c3nnc([nH]3)C)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C15H20N6O3S/c1-11-16-14(19-18-11)12-4-3-5-13(10-12)17-15(22)20-6-8-21(9-7-20)25(2,23)24/h3-5,10H,6-9H2,1-2H3,(H,17,22)(H,16,18,19)
• InChIKey: MLULPVIGUBXPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-methanesulfonyl-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(methylsulfonyl)-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.521713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0386678
• LogD (pH = 7.4): -1.037578
• Log P: -1.0372711
• 摩尔折射率: 106.0267 cm^3
• 极化性: 36.327415 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.36
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 2