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

• ChemBase编号: 435007
• 分子式: C22H21N5OS2
• 平均质量: 435.56504
• 单一同位素质量: 435.11875232
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(c1sccc1C)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C22H21N5OS2/c1-16-9-12-29-20(16)21(28)24-13-19-25-26-22(30-15-18-7-10-23-11-8-18)27(19)14-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,24,28)
• InChIKey: FOIWFHFEXFZHDD-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)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.616741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7443159
• LogD (pH = 7.4): 3.8545625
• Log P: 3.856222
• 摩尔折射率: 123.3212 cm^3
• 极化性: 45.92245 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: 1.57
• LOG S: -5.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8