1-[(2-chlorophenyl)methyl]-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 543112
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-18(2,23-7-9-26-10-8-23)13-20-17(25)16-12-24(22-21-16)11-14-5-3-4-6-15(14)19/h3-6,12H,7-11,13H2,1-2H3,(H,20,25)
• InChIKey: HNABTENVFGODMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.699124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3996938
• LogD (pH = 7.4): 2.2691157
• Log P: 2.3062103
• 摩尔折射率: 112.4895 cm^3
• 极化性: 38.590572 Å^3
• 极化表面积: 72.28 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: 2.3
• LOG S: -2.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6