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

• ChemBase编号: 641326
• 分子式: C24H23ClN4O3S
• 平均质量: 482.98242
• 单一同位素质量: 482.1179393
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C24H23ClN4O3S/c1-16-7-3-6-10-20(16)29-22(13-26-23(30)21-12-11-18(32-21)14-31-2)27-28-24(29)33-15-17-8-4-5-9-19(17)25/h3-12H,13-15H2,1-2H3,(H,26,30)
• InChIKey: PKHWANHSBZHCQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5545535
• LogD (pH = 7.4): 4.554567
• Log P: 4.5545673
• 摩尔折射率: 142.7128 cm^3
• 极化性: 50.192898 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.6
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8