N-[2-(oxan-2-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 763205
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCCC1CCCCO1
• InChI: InChI=1S/C19H26N4O2/c24-19(20-12-11-17-10-4-5-14-25-17)18-15-23(22-21-18)13-6-9-16-7-2-1-3-8-16/h1-3,7-8,15,17H,4-6,9-14H2,(H,20,24)
• InChIKey: RELAYGVOPCDTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-2-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(oxan-2-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-phenylpropyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.731323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8612168
• LogD (pH = 7.4): 2.8611991
• Log P: 2.861217
• 摩尔折射率: 108.6112 cm^3
• 极化性: 36.926258 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.49
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8