4-(4-methoxy-2-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 341920
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccc(cc1C)OC
• InChI: InChI=1S/C18H19N3O3/c1-12-10-15(24-3)8-9-16(12)21-17(19-20-18(21)22)11-13-4-6-14(23-2)7-5-13/h4-10H,11H2,1-3H3,(H,20,22)
• InChIKey: LWJKMZNWYDULKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-methoxy-2-methylphenyl)-5-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(4-methoxybenzyl)-4-(4-methoxy-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.629447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.354165
• LogD (pH = 7.4): 3.3518343
• Log P: 3.3541949
• 摩尔折射率: 90.5294 cm^3
• 极化性: 34.575336 Å^3

Provided by Chembridge

• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.93