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

• ChemBase编号: 836754
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C21H23N5O2S/c27-20(18-10-4-5-11-22-18)23-13-19-24-25-21(29-15-17-9-6-12-28-17)26(19)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,23,27)
• InChIKey: JGIPAGQSZDFTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.399164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3539348
• LogD (pH = 7.4): 2.3539772
• Log P: 2.353978
• 摩尔折射率: 114.8142 cm^3
• 极化性: 43.246014 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.0
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8