N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 504850
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O2S/c27-20(18-14-26(24-23-18)7-6-25-8-10-28-11-9-25)21-13-17-15-29-19(22-17)12-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,21,27)
• InChIKey: WHETXOGCHKFHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.520435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7584534
• LogD (pH = 7.4): 1.6619408
• Log P: 1.7026831
• 摩尔折射率: 122.4765 cm^3
• 极化性: 42.168983 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.41
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8