N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 696190
• 分子式: C22H23ClN4O2S
• 平均质量: 442.96162
• 单一同位素质量: 442.12302468
• SMILES: n1(c(nnc1CNC(=O)C1OCCC1)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCO1)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O2S/c23-18-10-5-4-9-17(18)15-30-22-26-25-20(13-24-21(28)19-11-6-12-29-19)27(22)14-16-7-2-1-3-8-16/h1-5,7-10,19H,6,11-15H2,(H,24,28)
• InChIKey: YVVLEEYDIOGTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.991072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8410683
• LogD (pH = 7.4): 3.8410838
• Log P: 3.841094
• 摩尔折射率: 121.421 cm^3
• 极化性: 46.22354 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8