2-(2,6-dimethoxypyridin-3-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid

• ChemBase编号: 794592
• 分子式: C16H20N6O5
• 平均质量: 376.3672
• 单一同位素质量: 376.14951777
• SMILES: c1(C(=O)N2CCN(C(c3c(nc(cc3)OC)OC)C(=O)O)CC2)nc[nH]n1
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCN(CC1)C(=O)c1n[nH]cn1)C(=O)O
• InChI: InChI=1S/C16H20N6O5/c1-26-11-4-3-10(14(19-11)27-2)12(16(24)25)21-5-7-22(8-6-21)15(23)13-17-9-18-20-13/h3-4,9,12H,5-8H2,1-2H3,(H,24,25)(H,17,18,20)
• InChIKey: FKDPFVXNFAQCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.1469512
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.96397
• LogD (pH = 7.4): -3.136702
• Log P: -0.8337543
• 摩尔折射率: 95.3413 cm^3
• 极化性: 35.393112 Å^3
• 极化表面积: 133.77 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: 9
• 质子供体: 2
• Log P: -0.36
• LOG S: -5.02
• 极化表面积: 133.77 Å^2
• 可自由旋转的化学键: 6