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

• ChemBase编号: 457249
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2(CCCCC2)c2ccccc2)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C26H33N5OS/c1-20(2)18-31-23(29-30-25(31)33-19-21-11-15-27-16-12-21)17-28-24(32)26(13-7-4-8-14-26)22-9-5-3-6-10-22/h3,5-6,9-12,15-16,20H,4,7-8,13-14,17-19H2,1-2H3,(H,28,32)
• InChIKey: JBNVHESPJIASNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7869873
• LogD (pH = 7.4): 4.897235
• Log P: 4.8988953
• 摩尔折射率: 135.6494 cm^3
• 极化性: 51.95971 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.92
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8