1-[(diethylcarbamoyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 449042
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1ccc(cc1)N1CCOCC1)CC
• InChI: InChI=1S/C20H28N6O3/c1-3-24(4-2)19(27)15-26-14-18(22-23-26)20(28)21-13-16-5-7-17(8-6-16)25-9-11-29-12-10-25/h5-8,14H,3-4,9-13,15H2,1-2H3,(H,21,28)
• InChIKey: UKJQEJWQMXCNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-[4-(4-morpholinyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9263961
• LogD (pH = 7.4): 0.9264043
• Log P: 0.926422
• 摩尔折射率: 122.2346 cm^3
• 极化性: 41.310333 Å^3
• 极化表面积: 92.59 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: 1.24
• LOG S: -3.71
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6