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

• ChemBase编号: 634866
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)Cn1nc(ccc1=O)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nc(C)ccc1=O)CC(=O)O
• InChI: InChI=1S/C17H24N6O3/c1-12-3-4-16(24)23(19-12)10-15-18-14(20-22(15)11-17(25)26)9-13-5-7-21(2)8-6-13/h3-4,13H,5-11H2,1-2H3,(H,25,26)
• InChIKey: VHFACUPZHABICB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4585252
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6339562
• LogD (pH = 7.4): -2.6408024
• Log P: -2.6320484
• 摩尔折射率: 108.3616 cm^3
• 极化性: 36.150215 Å^3
• 极化表面积: 103.92 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: 7
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.48
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6