2-[5-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 502394
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(c2c(nc(s2)C)CC)n(nc(n1)CC1CCN(CC1)C)CC(=O)O
• Canonical SMILES: CCc1nc(sc1c1nc(nn1CC(=O)O)CC1CCN(CC1)C)C
• InChI: InChI=1S/C17H25N5O2S/c1-4-13-16(25-11(2)18-13)17-19-14(20-22(17)10-15(23)24)9-12-5-7-21(3)8-6-12/h12H,4-10H2,1-3H3,(H,23,24)
• InChIKey: UZRDAZHAUNRDRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1138916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0181956
• LogD (pH = 7.4): -1.0142555
• Log P: -1.0084448
• 摩尔折射率: 118.8991 cm^3
• 极化性: 37.519432 Å^3
• 极化表面积: 84.14 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: 2.21
• LOG S: -5.81
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6