4-(3-hydroxy-3-methylbutyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

• ChemBase编号: 347218
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)23-12-20-22-17(23)14(3)21-18(24)16-8-6-15(7-9-16)10-11-19(4,5)25/h6-9,12-14,25H,10-11H2,1-5H3,(H,21,24)
• InChIKey: YHLHPVYDXONOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.9167795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9950289
• LogD (pH = 7.4): 1.9951338
• Log P: 1.9951352
• 摩尔折射率: 100.9306 cm^3
• 极化性: 37.566536 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7