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

• ChemBase编号: 477462
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1occc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1ccco1)CC
• InChI: InChI=1S/C15H21N5O3/c1-3-19(4-2)14(21)11-20-10-13(17-18-20)15(22)16-8-7-12-6-5-9-23-12/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,16,22)
• InChIKey: YQALTGYZKRNEHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15708461
• LogD (pH = 7.4): 0.15706609
• Log P: 0.15708496
• 摩尔折射率: 95.9878 cm^3
• 极化性: 31.592466 Å^3
• 极化表面积: 93.26 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: 0.72
• LOG S: -2.98
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6