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

• ChemBase编号: 364897
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O2/c1-9-7-12(23-4)5-6-14(9)21-15(19-20-16(21)22)8-13-10(2)17-18-11(13)3/h5-7H,8H2,1-4H3,(H,17,18)(H,20,22)
• InChIKey: MBGJAOXDTRHDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.233036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1437628
• LogD (pH = 7.4): 2.1410885
• Log P: 2.1469815
• 摩尔折射率: 87.4948 cm^3
• 极化性: 32.409912 Å^3
• 极化表面积: 82.61 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: 2
• Log P: 2.32
• LOG S: -3.47
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4