1-(oxolan-2-ylmethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 620155
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c24-18(15-11-23(22-21-15)10-14-7-4-8-25-14)19-9-16-17(20-12-26-16)13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,19,24)
• InChIKey: KWYHUQPYUFWPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.494052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.447736
• LogD (pH = 7.4): 2.4477353
• Log P: 2.4477668
• 摩尔折射率: 109.5455 cm^3
• 极化性: 38.366726 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: 1.23
• LOG S: -5.57
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6