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

• ChemBase编号: 456985
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCC(c1ccco1)c1ccccc1)CC
• InChI: InChI=1S/C22H27N5O3/c1-3-26(4-2)21(28)16-27-15-19(24-25-27)22(29)23-13-12-18(20-11-8-14-30-20)17-9-6-5-7-10-17/h5-11,14-15,18H,3-4,12-13,16H2,1-2H3,(H,23,29)
• InChIKey: MNIJYPRCYBSTNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.714424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.173224
• LogD (pH = 7.4): 2.1732059
• Log P: 2.1732244
• 摩尔折射率: 125.199 cm^3
• 极化性: 42.95769 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.14
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 8