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

• ChemBase编号: 546645
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C25H25N5O3S/c1-32-21-10-6-9-20(23(21)33-2)24(31)27-15-22-28-29-25(34-17-19-11-13-26-14-12-19)30(22)16-18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3,(H,27,31)
• InChIKey: GQSVNVDXTAWKKY-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)-2,3-dimethoxybenzamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2,3-dimethoxybenzamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.642526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0026705
• LogD (pH = 7.4): 3.112917
• Log P: 3.1145766
• 摩尔折射率: 134.3165 cm^3
• 极化性: 50.53532 Å^3
• 极化表面积: 91.16 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: 1.44
• LOG S: -5.42
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8