N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 452754
• 分子式: C21H25N5O4S2
• 平均质量: 475.5843
• 单一同位素质量: 475.13479631
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCCc2nnc([nH]2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C21H25N5O4S2/c1-14-9-19(31-13-14)16-10-17(21(27)22-4-3-20-23-15(2)24-25-20)12-18(11-16)32(28,29)26-5-7-30-8-6-26/h9-13H,3-8H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: DRFZSSCTARNODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• 别名: 3-(4-methyl-2-thienyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(4-morpholinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.656009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8980741
• LogD (pH = 7.4): 0.89881074
• Log P: 0.8990348
• 摩尔折射率: 124.3769 cm^3
• 极化性: 48.15739 Å^3
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.98
• LOG S: -6.08
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 6