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

• ChemBase编号: 581540
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(n(c(=O)[nH]n1)CCc1ccc(cc1)OC)c1c(n(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]nc1c1cnn(c1C)C
• InChI: InChI=1S/C16H19N5O2/c1-11-14(10-17-20(11)2)15-18-19-16(22)21(15)9-8-12-4-6-13(23-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,19,22)
• InChIKey: LHSRCNHNRXJVET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.787634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0007741
• LogD (pH = 7.4): 1.999234
• Log P: 2.0008764
• 摩尔折射率: 98.6167 cm^3
• 极化性: 32.492252 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: 1.98
• LOG S: -3.18
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5