2-{5-[(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 334619
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(nc(nn1CC(=O)O)c1oc(cc1)C)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)CC(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C16H17N5O4/c1-9-6-14(22)21(18-11(9)3)7-13-17-16(12-5-4-10(2)25-12)19-20(13)8-15(23)24/h4-6H,7-8H2,1-3H3,(H,23,24)
• InChIKey: UQKOLAARXDTUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)methyl]-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.122329
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30409464
• LogD (pH = 7.4): -2.0170062
• Log P: 1.0890425
• 摩尔折射率: 110.7446 cm^3
• 极化性: 33.326984 Å^3
• 极化表面积: 113.82 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: 7
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.04
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 5