N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 492960
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C17H23N5OS/c1-22-15(11-19-16(23)13-7-3-2-4-8-13)20-21-17(22)24-12-14-9-5-6-10-18-14/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,19,23)
• InChIKey: DFEVDQMYTPOCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.043604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8148746
• LogD (pH = 7.4): 1.8383802
• Log P: 1.8386897
• 摩尔折射率: 96.8854 cm^3
• 极化性: 36.850327 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -4.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6