1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 771601
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(nnn(c1)CC1CN(c2nnc(cc2)C)CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H18N6O2/c1-10-4-5-13(17-15-10)19-6-2-3-11(7-19)8-20-9-12(14(21)22)16-18-20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22)
• InChIKey: NFAMKMJKGMJRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0068824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4161088
• LogD (pH = 7.4): -2.4534416
• Log P: -0.50567806
• 摩尔折射率: 93.4828 cm^3
• 极化性: 29.643559 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.79
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4