3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 791107
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(n[nH]c1C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H22N4O2/c1-11-18-14(20-19-11)10-17-15(21)13-6-4-5-12(9-13)7-8-16(2,3)22/h4-6,9,22H,7-8,10H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: XXBXYDYKMMFDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.045213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5537428
• LogD (pH = 7.4): 1.5447491
• Log P: 1.5541979
• 摩尔折射率: 86.6875 cm^3
• 极化性: 32.045284 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -1.97
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6