3-(1H-imidazol-1-ylmethyl)-4-(4-methoxy-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 720069
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(c(n[nH]c1=O)Cn1cncc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1Cn1cncc1
• InChI: InChI=1S/C14H15N5O2/c1-10-7-11(21-2)3-4-12(10)19-13(16-17-14(19)20)8-18-6-5-15-9-18/h3-7,9H,8H2,1-2H3,(H,17,20)
• InChIKey: DRBXWTPMDKPYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-4-(4-methoxy-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-4-(4-methoxy-2-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(1H-imidazol-1-ylmethyl)-4-(4-methoxy-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.979396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9316164
• LogD (pH = 7.4): 1.3857304
• Log P: 1.4573071
• 摩尔折射率: 76.6947 cm^3
• 极化性: 28.903013 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.61
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4