N-{2-[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide

• ChemBase编号: 407635
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(nn(c1CCNC(=O)c1ccc(cc1)C)CC(O)CC)C1CC1
• Canonical SMILES: CCC(Cn1nc(nc1CCNC(=O)c1ccc(cc1)C)C1CC1)O
• InChI: InChI=1S/C19H26N4O2/c1-3-16(24)12-23-17(21-18(22-23)14-8-9-14)10-11-20-19(25)15-6-4-13(2)5-7-15/h4-7,14,16,24H,3,8-12H2,1-2H3,(H,20,25)
• InChIKey: ZLSJXYSRJCOXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide
• IUPAC传统名: N-{2-[5-cyclopropyl-2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl}-4-methylbenzamide
• 别名: N-{2-[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.610143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7081327
• LogD (pH = 7.4): 2.7081847
• Log P: 2.7081854
• 摩尔折射率: 109.0495 cm^3
• 极化性: 36.75716 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.79
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8