1-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 641388
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)CC1CN(Cc2[nH]c(nc2C)CC)CCC1)C(=O)O
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C16H24N6O2/c1-3-15-17-11(2)13(18-15)9-21-6-4-5-12(7-21)8-22-10-14(16(23)24)19-20-22/h10,12H,3-9H2,1-2H3,(H,17,18)(H,23,24)
• InChIKey: LKSGQIHQNNCLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8990579
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.159933
• LogD (pH = 7.4): -1.598264
• Log P: -1.5993311
• 摩尔折射率: 101.4769 cm^3
• 极化性: 34.03513 Å^3
• 极化表面积: 99.93 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: -0.97
• LOG S: -2.11
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6