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

• ChemBase编号: 683836
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1c1ccn(n1)C
• InChI: InChI=1S/C14H15N5O2/c1-18-8-7-12(17-18)13-15-16-14(20)19(13)9-10-3-5-11(21-2)6-4-10/h3-8H,9H2,1-2H3,(H,16,20)
• InChIKey: JHVPYFVTMVJEMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8984865
• LogD (pH = 7.4): 1.8976043
• Log P: 1.8985044
• 摩尔折射率: 88.34 cm^3
• 极化性: 28.90028 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.9
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4