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

• ChemBase编号: 365099
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c25-19(16-12-24(23-22-16)11-15-7-4-10-26-15)20-9-8-18-21-17(13-27-18)14-5-2-1-3-6-14/h1-3,5-6,12-13,15H,4,7-11H2,(H,20,25)
• InChIKey: ACKFREGJVVWQDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.62547
• LogD (pH = 7.4): 2.6254878
• Log P: 2.6255064
• 摩尔折射率: 113.7878 cm^3
• 极化性: 40.20421 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.71
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7