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

• ChemBase编号: 638657
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H17N5O2S2/c22-15(13-9-21(20-19-13)8-12-3-1-5-23-12)17-7-11-10-25-16(18-11)14-4-2-6-24-14/h2,4,6,9-10,12H,1,3,5,7-8H2,(H,17,22)
• InChIKey: WKTFDRBSJQSBRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.507758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1656148
• LogD (pH = 7.4): 2.1656115
• Log P: 2.1656418
• 摩尔折射率: 116.4665 cm^3
• 极化性: 36.45641 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.91
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6