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

• ChemBase编号: 398522
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(c2n(cnn2)C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)NC(c1nncn1C)C
• InChI: InChI=1S/C16H21N5O4S/c1-12(15-19-17-11-20(15)2)18-16(22)13-4-3-5-14(10-13)26(23,24)21-6-8-25-9-7-21/h3-5,10-12H,6-9H2,1-2H3,(H,18,22)
• InChIKey: QPZMKTMBINHFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60651547
• LogD (pH = 7.4): -0.60639876
• Log P: -0.60639715
• 摩尔折射率: 97.5601 cm^3
• 极化性: 36.857353 Å^3
• 极化表面积: 106.42 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: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.08
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4