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

• ChemBase编号: 840583
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCC1OCCC1)C
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C23H32N4O2S/c1-27-20(25-26-22(27)30-17-19-11-8-16-29-19)12-15-24-21(28)23(13-6-3-7-14-23)18-9-4-2-5-10-18/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H,24,28)
• InChIKey: OVJURDNBLOMXSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.274237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6474297
• LogD (pH = 7.4): 3.647485
• Log P: 3.6474857
• 摩尔折射率: 122.5576 cm^3
• 极化性: 46.91372 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: 1.97
• LOG S: -6.62
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8