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

• ChemBase编号: 681946
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H30N4O2S/c27-21(18-10-5-2-6-11-18)23-14-20-24-25-22(29-16-19-12-7-13-28-19)26(20)15-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H,23,27)
• InChIKey: BBRYIAJUMXFYFW-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)cyclohexanecarboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.416414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4451015
• LogD (pH = 7.4): 3.445127
• Log P: 3.4451277
• 摩尔折射率: 117.8748 cm^3
• 极化性: 45.074684 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: 1.94
• LOG S: -4.6
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8