N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 855039
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NC(c1n(cnn1)C)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1nncn1C)C)N1CCOCC1
• InChI: InChI=1S/C16H21N5O4S/c1-12(15-18-17-11-20(15)2)19-26(23,24)14-5-3-4-13(10-14)16(22)21-6-8-25-9-7-21/h3-5,10-12,19H,6-9H2,1-2H3
• InChIKey: GHEGVQSANMJHOD-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-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
• 别名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.847858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60653096
• LogD (pH = 7.4): -0.6077679
• Log P: -0.60639715
• 摩尔折射率: 97.5601 cm^3
• 极化性: 36.857265 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: -1.29
• LOG S: -2.17
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4