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

• ChemBase编号: 694568
• 分子式: C22H21N5OS2
• 平均质量: 435.56504
• 单一同位素质量: 435.11875232
• SMILES: n1(c(nnc1CNC(=O)Cc1cscc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1cscc1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C22H21N5OS2/c28-21(12-19-8-11-29-15-19)24-13-20-25-26-22(30-16-18-6-9-23-10-7-18)27(20)14-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,24,28)
• InChIKey: BSYRBTMNDAIMAH-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.977413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0786202
• LogD (pH = 7.4): 3.1888661
• Log P: 3.1905265
• 摩尔折射率: 122.5473 cm^3
• 极化性: 46.2009 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: 0.71
• LOG S: -5.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9