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

• ChemBase编号: 334676
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: c1(n(c(=O)[nH]n1)[C@H](c1ccc(cc1)Cl)C)c1c(n(nc1)C)C
• Canonical SMILES: Clc1ccc(cc1)[C@@H](n1c(=O)[nH]nc1c1cnn(c1C)C)C
• InChI: InChI=1S/C15H16ClN5O/c1-9(11-4-6-12(16)7-5-11)21-14(18-19-15(21)22)13-8-17-20(3)10(13)2/h4-9H,1-3H3,(H,19,22)/t9-/m0/s1
• InChIKey: XVLIYOSSGUEKMV-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.09622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8904147
• LogD (pH = 7.4): 2.8896978
• Log P: 2.8905063
• 摩尔折射率: 96.6221 cm^3
• 极化性: 31.853884 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.87
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3