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

• ChemBase编号: 555249
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)[C@@H](c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)[C@H](n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O)C
• InChI: InChI=1S/C17H20ClN5O/c1-10-15(11(2)20-19-10)8-9-16-21-22-17(24)23(16)12(3)13-4-6-14(18)7-5-13/h4-7,12H,8-9H2,1-3H3,(H,19,20)(H,22,24)/t12-/m1/s1
• InChIKey: GTINPWUKSXIUON-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.37
• 极化表面积: 79.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.236469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3192058
• LogD (pH = 7.4): 3.3223026
• Log P: 3.3229344
• 摩尔折射率: 94.65 cm^3
• 极化性: 35.456562 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5