2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 382825
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N7OS/c1-13(2)24(3)10-16-21-22-23-25(16)11-17(26)19-9-18-20-15(12-27-18)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,19,26)
• InChIKey: QGAFVRUCHWWEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.953923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46986544
• LogD (pH = 7.4): 1.4715259
• Log P: 1.5248827
• 摩尔折射率: 117.2874 cm^3
• 极化性: 41.17708 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.83
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8