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

• ChemBase编号: 401538
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c(c2c(nn(c2)CC)C)n[nH]c1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1c1cn(nc1C)CC
• InChI: InChI=1S/C16H19N5O2/c1-4-20-10-14(11(2)19-20)15-17-18-16(22)21(15)9-12-5-7-13(23-3)8-6-12/h5-8,10H,4,9H2,1-3H3,(H,18,22)
• InChIKey: YDSFBMPWSYWPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.102937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0005856
• LogD (pH = 7.4): 2.000034
• Log P: 2.000832
• 摩尔折射率: 98.0521 cm^3
• 极化性: 32.488567 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.35
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5