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

• ChemBase编号: 768734
• 分子式: C23H21N5OS2
• 平均质量: 447.57574
• 单一同位素质量: 447.11875232
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C23H21N5OS2/c29-22(9-8-20-7-4-14-30-20)25-15-21-26-27-23(31-17-19-10-12-24-13-11-19)28(21)16-18-5-2-1-3-6-18/h1-14H,15-17H2,(H,25,29)/b9-8+
• InChIKey: ZGSFMPGCZHUGNZ-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7361515
• LogD (pH = 7.4): 3.8463986
• Log P: 3.848058
• 摩尔折射率: 128.0257 cm^3
• 极化性: 47.87598 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: 2.03
• LOG S: -6.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9