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

• ChemBase编号: 758282
• 分子式: C24H29ClN4O3S
• 平均质量: 489.03006
• 单一同位素质量: 488.16488949
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1oc(cc1)COC)C)c1cc(Cl)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C24H29ClN4O3S/c1-16(26-23(30)21-12-11-20(32-21)14-31-2)22-27-28-24(33-15-17-7-4-3-5-8-17)29(22)19-10-6-9-18(25)13-19/h6,9-13,16-17H,3-5,7-8,14-15H2,1-2H3,(H,26,30)
• InChIKey: HIDOUVHBBKUEET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.804163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9997077
• LogD (pH = 7.4): 4.99972
• Log P: 4.9997206
• 摩尔折射率: 143.2979 cm^3
• 极化性: 51.005665 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 4.51
• LOG S: -8.16
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8