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

• ChemBase编号: 339378
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(nnn(c1)CC1CN(c2nc(C(=O)N(C)C)cnc2)CCC1)C(=O)O
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C16H21N7O3/c1-21(2)15(24)12-6-17-7-14(18-12)22-5-3-4-11(8-22)9-23-10-13(16(25)26)19-20-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,25,26)
• InChIKey: CYLAVQFHMCELIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0248227
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.113624
• LogD (pH = 7.4): -3.1449258
• Log P: 0.3267025
• 摩尔折射率: 105.3709 cm^3
• 极化性: 34.459095 Å^3
• 极化表面积: 117.34 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: -0.58
• LOG S: -2.63
• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 5