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

• ChemBase编号: 654705
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ncccc1)C
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C15H19N5OS/c1-3-4-8-14(21)17-10-13-18-19-15(20(13)2)22-11-12-7-5-6-9-16-12/h3,5-7,9H,1,4,8,10-11H2,2H3,(H,17,21)
• InChIKey: QSTJTKZYZZBZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• IUPAC传统名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• 别名: N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 13.0590105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98705775
• LogD (pH = 7.4): 1.0105631
• Log P: 1.0108727
• 摩尔折射率: 89.5562 cm^3
• 极化性: 33.653385 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -4.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8