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

• ChemBase编号: 357314
• 分子式: C19H21ClN4O3S
• 平均质量: 420.91304
• 单一同位素质量: 420.10228923
• SMILES: n1(c(nnc1CCNC(=O)c1oc(cc1)COC)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O3S/c1-24-17(8-9-21-18(25)16-7-6-15(27-16)11-26-2)22-23-19(24)28-12-13-4-3-5-14(20)10-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: CZULRQHLJGZWBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6201458
• LogD (pH = 7.4): 2.6201994
• Log P: 2.6202004
• 摩尔折射率: 112.2741 cm^3
• 极化性: 41.81747 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: 1.13
• LOG S: -6.76
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8