1-(oxolan-2-ylmethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 818865
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)CC1CCCO1)CC#C
• InChI: InChI=1S/C14H18N4O2/c1-3-7-17(8-4-2)14(19)13-11-18(16-15-13)10-12-6-5-9-20-12/h1,4,11-12H,2,5-10H2
• InChIKey: LVOXKQPNXJAMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-allyl-N-2-propyn-1-yl-1-(tetrahydro-2-furanylmethyl)-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): 1.0819945
• LogD (pH = 7.4): 1.0819947
• Log P: 1.0819947
• 摩尔折射率: 86.8158 cm^3
• 极化性: 27.944777 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7