1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 744994
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H26N6O2/c1-4-22-15(18-12-19-22)11-21-9-6-17(7-10-21,16(24)25)23-8-5-14(20-23)13(2)3/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H,24,25)
• InChIKey: NOBQJIDPYIZNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1966941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2900207
• LogD (pH = 7.4): -1.7265502
• Log P: -1.2845645
• 摩尔折射率: 117.0955 cm^3
• 极化性: 35.94016 Å^3
• 极化表面积: 89.07 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: 1
• Log P: 1.66
• LOG S: -5.21
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6