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

• ChemBase编号: 596055
• 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)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c25-19(17-12-24(23-22-17)11-16-7-4-8-26-16)20-10-15-13-27-18(21-15)9-14-5-2-1-3-6-14/h1-3,5-6,12-13,16H,4,7-11H2,(H,20,25)
• InChIKey: NVGIPHCJCLZECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.518117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3207262
• LogD (pH = 7.4): 2.3210938
• Log P: 2.3211281
• 摩尔折射率: 113.6376 cm^3
• 极化性: 38.806145 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: 1.5
• LOG S: -5.08
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7