2-{5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 681250
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(nc(c(c1C)CC)C)Cc1n(nc(n1)CC1CCN(CC1)C)CC(=O)O
• Canonical SMILES: CCc1c(C)nn(c1C)Cc1nc(nn1CC(=O)O)CC1CCN(CC1)C
• InChI: InChI=1S/C19H30N6O2/c1-5-16-13(2)21-24(14(16)3)11-18-20-17(22-25(18)12-19(26)27)10-15-6-8-23(4)9-7-15/h15H,5-12H2,1-4H3,(H,26,27)
• InChIKey: RGXBBLCQVDWTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6424098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0968288
• LogD (pH = 7.4): -1.101504
• Log P: -1.0935001
• 摩尔折射率: 127.3723 cm^3
• 极化性: 39.38012 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.98
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7