4-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 678512
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c(n[nH]c2)C(=O)O)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2c[nH]nc2C(=O)O)nn(c1=O)C
• InChI: InChI=1S/C16H24N6O3/c1-3-22-13(19-20(2)16(22)25)8-11-4-6-21(7-5-11)10-12-9-17-18-14(12)15(23)24/h9,11H,3-8,10H2,1-2H3,(H,17,18)(H,23,24)
• InChIKey: NAOIAUYIRKKDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7391962
• LogD (pH = 7.4): -1.7711505
• Log P: -1.7396638
• 摩尔折射率: 93.1932 cm^3
• 极化性: 34.800762 Å^3
• 极化表面积: 105.13 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: -1.47
• LOG S: -1.79
• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 6