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

• ChemBase编号: 670404
• 分子式: C23H23ClN6OS
• 平均质量: 466.98632
• 单一同位素质量: 466.13425807
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(cc1)C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C23H23ClN6OS/c1-17-11-12-29(28-17)15-22(31)25-13-21-26-27-23(30(21)14-18-7-3-2-4-8-18)32-16-19-9-5-6-10-20(19)24/h2-12H,13-16H2,1H3,(H,25,31)
• InChIKey: VCWIXWWIHIXRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.121404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6303554
• LogD (pH = 7.4): 3.631248
• Log P: 3.6312668
• 摩尔折射率: 140.6751 cm^3
• 极化性: 48.894894 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.21
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9