3-(3-hydroxy-3-methylbutyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 345808
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc(CCC(O)(C)C)ccc1)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-21(2,28)10-8-15-5-3-6-16(13-15)20(27)23-12-9-18-24-19(26-25-18)17-7-4-11-22-14-17/h3-7,11,13-14,28H,8-10,12H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: NRHNECSEQJHWKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.346361
• LogD (pH = 7.4): 2.2573159
• Log P: 2.3545506
• 摩尔折射率: 120.0167 cm^3
• 极化性: 41.49174 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.63
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 8