2-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid

• ChemBase编号: 837604
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(c(n[nH]c1=O)CN1CCN(c2c(c(ccc2)C)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(CN2CCN(CC2)c2cccc(c2C)C)n[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-12-4-3-5-14(13(12)2)21-8-6-20(7-9-21)10-15-18-19-17(25)22(15)11-16(23)24/h3-5H,6-11H2,1-2H3,(H,19,25)(H,23,24)
• InChIKey: GVROGOWVCLDNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid
• IUPAC传统名: (3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
• 别名: (3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3342192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5469059
• LogD (pH = 7.4): -1.5630265
• Log P: -0.43251917
• 摩尔折射率: 94.2069 cm^3
• 极化性: 35.273495 Å^3
• 极化表面积: 88.48 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.3
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 5