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

• ChemBase编号: 593466
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCc1ncccc1)C
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C16H21N5OS/c1-3-4-8-15(22)18-11-9-14-19-20-16(21(14)2)23-12-13-7-5-6-10-17-13/h3,5-7,10H,1,4,8-9,11-12H2,2H3,(H,18,22)
• InChIKey: PHDNFJHDASZVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2240455
• LogD (pH = 7.4): 1.2475765
• Log P: 1.2478855
• 摩尔折射率: 94.2556 cm^3
• 极化性: 35.493034 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -4.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9