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

• ChemBase编号: 547706
• 分子式: C21H25FN4O3S
• 平均质量: 432.5116032
• 单一同位素质量: 432.1631399
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C21H25FN4O3S/c1-14(2)11-26-19(10-23-20(27)18-9-8-16(29-18)12-28-3)24-25-21(26)30-13-15-6-4-5-7-17(15)22/h4-9,14H,10-13H2,1-3H3,(H,23,27)
• InChIKey: YNPZRHHNHBUJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1661208
• LogD (pH = 7.4): 3.1661475
• Log P: 3.166148
• 摩尔折射率: 116.7305 cm^3
• 极化性: 43.29235 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.11
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8