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

• ChemBase编号: 520273
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1ccco1)CC#CC)CC
• InChI: InChI=1S/C18H23N5O3/c1-4-7-10-22(12-15-9-8-11-26-15)18(25)16-13-23(20-19-16)14-17(24)21(5-2)6-3/h8-9,11,13H,5-6,10,12,14H2,1-3H3
• InChIKey: HGMGCXLWABKSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-1-[(diethylcarbamoyl)methyl]-N-(furan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(but-2-yn-1-yl)-1-[(diethylcarbamoyl)methyl]-N-(furan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-2-butyn-1-yl-1-[2-(diethylamino)-2-oxoethyl]-N-(2-furylmethyl)-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): 1.3853143
• LogD (pH = 7.4): 1.3853145
• Log P: 1.3853145
• 摩尔折射率: 109.1001 cm^3
• 极化性: 35.99558 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.47
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7