1-[(diethylcarbamoyl)methyl]-N-[(4-ethylphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 332625
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1nnn(c1)CC(=O)N(CC)CC)C
• InChI: InChI=1S/C19H27N5O2/c1-5-15-8-10-16(11-9-15)12-22(4)19(26)17-13-24(21-20-17)14-18(25)23(6-2)7-3/h8-11,13H,5-7,12,14H2,1-4H3
• InChIKey: LBJFXWSKNWDFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-[(4-ethylphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-[(4-ethylphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-(4-ethylbenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2185445
• LogD (pH = 7.4): 2.2185447
• Log P: 2.2185447
• 摩尔折射率: 113.2704 cm^3
• 极化性: 38.251278 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5