N-methyl-4-(N-methylmethanesulfonamido)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 738611
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1ccc(N(S(=O)(=O)C)C)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N(S(=O)(=O)C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H23N5O3S/c1-12(2)21-11-17-18-15(21)10-19(3)16(22)13-6-8-14(9-7-13)20(4)25(5,23)24/h6-9,11-12H,10H2,1-5H3
• InChIKey: RXUGMOQSFRCQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(N-methylmethanesulfonamido)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(N-methylmethanesulfonamido)benzamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41628194
• LogD (pH = 7.4): -0.41617098
• Log P: -0.41616958
• 摩尔折射率: 97.6844 cm^3
• 极化性: 36.863934 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.95
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5