4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 349969
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC(O)CC)Cc1c([nH]nc1C)C
• Canonical SMILES: CCC(Cn1nc(nc1Cc1c(C)n[nH]c1C)c1ccc(cc1)C(=O)N)O
• InChI: InChI=1S/C19H24N6O2/c1-4-15(26)10-25-17(9-16-11(2)22-23-12(16)3)21-19(24-25)14-7-5-13(6-8-14)18(20)27/h5-8,15,26H,4,9-10H2,1-3H3,(H2,20,27)(H,22,23)
• InChIKey: HESAYVAHEJTRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.840169
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6931746
• LogD (pH = 7.4): 1.6963989
• Log P: 1.6964402
• 摩尔折射率: 126.4513 cm^3
• 极化性: 38.965145 Å^3
• 极化表面积: 122.71 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: 5
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 122.71 Å^2
• 可自由旋转的化学键: 7