3-butanamido-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 607102
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(NC(=O)CCC)ccc1)CC
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-7-16(24)20-15-9-6-8-14(12-15)17(25)19-10-11-26-18-22-21-13(3)23(18)5-2/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,19,25)(H,20,24)
• InChIKey: CHWNWOIWYTVOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 3-butanamido-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}benzamide
• 别名: 3-(butyrylamino)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.771963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9090542
• LogD (pH = 7.4): 1.9095008
• Log P: 1.9095067
• 摩尔折射率: 107.9054 cm^3
• 极化性: 39.39297 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.13
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9