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

• ChemBase编号: 747957
• 分子式: C21H20N6OS2
• 平均质量: 436.5531
• 单一同位素质量: 436.11400129
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C21H20N6OS2/c1-15-24-18(14-29-15)20(28)23-11-19-25-26-21(30-13-17-7-9-22-10-8-17)27(19)12-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,23,28)
• InChIKey: BTOWTZLNJYWWJB-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.472536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4857178
• LogD (pH = 7.4): 2.5959675
• Log P: 2.597627
• 摩尔折射率: 120.6672 cm^3
• 极化性: 45.060955 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.39
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8