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

• ChemBase编号: 644209
• 分子式: C21H19N5O2S
• 平均质量: 405.47286
• 单一同位素质量: 405.12594587
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccco1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C21H19N5O2S/c27-20(18-7-4-12-28-18)23-13-19-24-25-21(29-15-17-8-10-22-11-9-17)26(19)14-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,23,27)
• InChIKey: NNEQIYHCXPQYDR-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)furan-2-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.850267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3782597
• LogD (pH = 7.4): 2.4885063
• Log P: 2.4901657
• 摩尔折射率: 113.781 cm^3
• 极化性: 42.373608 Å^3
• 极化表面积: 85.84 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: 0.81
• LOG S: -4.93
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8