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

• ChemBase编号: 623949
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-12-13(2)25-15(18-12)3-4-17-16(23)14-11-22(20-19-14)6-5-21-7-9-24-10-8-21/h11H,3-10H2,1-2H3,(H,17,23)
• InChIKey: JEQAHERUAXFFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19411856
• LogD (pH = 7.4): 0.7104416
• Log P: 0.7512168
• 摩尔折射率: 107.5103 cm^3
• 极化性: 36.22783 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.06
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7