N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase编号: 790611
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1cocc1)Cc1ccccc1)C
• Canonical SMILES: O=C(c1ccoc1)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2S/c1-27-21(25-26-23(27)30-16-18-10-6-3-7-11-18)20(14-17-8-4-2-5-9-17)24-22(28)19-12-13-29-15-19/h2,4-5,8-9,12-13,15,18,20H,3,6-7,10-11,14,16H2,1H3,(H,24,28)
• InChIKey: WRXXYEAFHIVOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)furan-3-carboxamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.976096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6782384
• LogD (pH = 7.4): 4.678264
• Log P: 4.6782646
• 摩尔折射率: 121.6931 cm^3
• 极化性: 45.83084 Å^3
• 极化表面积: 72.95 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: 3.7
• LOG S: -6.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8