1-(oxolan-2-ylmethyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 649119
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-19(18-14-24(23-22-18)13-17-7-4-10-27-17)20-9-8-15-11-21-25(12-15)16-5-2-1-3-6-16/h1-3,5-6,11-12,14,17H,4,7-10,13H2,(H,20,26)
• InChIKey: RHFGQVDVEQSJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9978985
• LogD (pH = 7.4): 1.9979198
• Log P: 1.9979386
• 摩尔折射率: 112.9055 cm^3
• 极化性: 38.559635 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.54
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7