2-[3-methyl-5-({1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}methyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 559622
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(nc(n1)C)CC(=O)O)CC1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1C(=O)NCCN1Cc1ccc(cc1)C)C
• InChI: InChI=1S/C18H23N5O3/c1-12-3-5-14(6-4-12)10-22-8-7-19-18(26)15(22)9-16-20-13(2)21-23(16)11-17(24)25/h3-6,15H,7-11H2,1-2H3,(H,19,26)(H,24,25)
• InChIKey: AZJGUAKTXUOIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-({1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}methyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-methyl-5-({1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}methyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: (3-methyl-5-{[1-(4-methylbenzyl)-3-oxopiperazin-2-yl]methyl}-1H-1,2,4-triazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2983577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5253515
• LogD (pH = 7.4): -2.2051537
• Log P: -1.4933387
• 摩尔折射率: 107.6472 cm^3
• 极化性: 36.66322 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.88
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6