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

• ChemBase编号: 512263
• 分子式: C23H23N5O3S
• 平均质量: 449.52542
• 单一同位素质量: 449.15216062
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C23H23N5O3S/c1-30-15-19-7-8-20(31-19)22(29)25-13-21-26-27-23(32-16-18-9-11-24-12-10-18)28(21)14-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,25,29)
• InChIKey: JKJLBVNEZKQTLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1740375
• LogD (pH = 7.4): 2.284284
• Log P: 2.2859435
• 摩尔折射率: 125.2256 cm^3
• 极化性: 46.753693 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -5.14
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9