1-(oxolan-2-ylmethyl)-N-(1-phenylcyclopropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368701
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c22-16(18-17(8-9-17)13-5-2-1-3-6-13)15-12-21(20-19-15)11-14-7-4-10-23-14/h1-3,5-6,12,14H,4,7-11H2,(H,18,22)
• InChIKey: YEINKUVBYHWGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-(1-phenylcyclopropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-(1-phenylcyclopropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1-phenylcyclopropyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化性: 32.600407 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.450353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0127919
• LogD (pH = 7.4): 2.0127888
• Log P: 2.012792
• 摩尔折射率: 96.8896 cm^3

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.34