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

• ChemBase编号: 852370
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C26H27N5O2S/c1-33-23-10-6-5-9-22(23)11-12-25(32)28-17-24-29-30-26(34-19-21-13-15-27-16-14-21)31(24)18-20-7-3-2-4-8-20/h2-10,13-16H,11-12,17-19H2,1H3,(H,28,32)
• InChIKey: MXFQWTXDWNJFRT-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)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.200962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5850756
• LogD (pH = 7.4): 3.695322
• Log P: 3.696982
• 摩尔折射率: 136.5057 cm^3
• 极化性: 51.908554 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10