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

• ChemBase编号: 527533
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(nnc1SCc1ccccn1)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H27N5OS/c1-28-20(26-27-22(28)30-17-19-12-6-9-15-24-19)16-25-21(29)23(13-7-3-8-14-23)18-10-4-2-5-11-18/h2,4-6,9-12,15H,3,7-8,13-14,16-17H2,1H3,(H,25,29)
• InChIKey: HSORXKPLEKGWQB-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)-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexane-1-carboxamide
• 别名: N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.956834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.504693
• LogD (pH = 7.4): 3.5281982
• Log P: 3.528508
• 摩尔折射率: 121.4814 cm^3
• 极化性: 46.433743 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -6.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7