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

• ChemBase编号: 610457
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C15H19N5O3S2/c1-11-17-18-14(24-11)12-4-3-5-13(10-12)16-15(21)19-6-8-20(9-7-19)25(2,22)23/h3-5,10H,6-9H2,1-2H3,(H,16,21)
• InChIKey: FGKUPSTYZCUFTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18330988
• LogD (pH = 7.4): -0.1833043
• Log P: -0.18330343
• 摩尔折射率: 108.1869 cm^3
• 极化性: 37.337994 Å^3
• 极化表面积: 95.5 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: 1
• Log P: 0.98
• LOG S: -2.82
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2