3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide

• ChemBase编号: 826045
• 分子式: C23H25N7OS
• 平均质量: 447.5559
• 单一同位素质量: 447.18412946
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCc1ncccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C23H25N7OS/c1-16-11-17(2)30(28-16)14-18-7-6-8-19(12-18)22(31)25-13-21-26-27-23(29(21)3)32-15-20-9-4-5-10-24-20/h4-12H,13-15H2,1-3H3,(H,25,31)
• InChIKey: AVPGGNBXHCOSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.737289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0360436
• LogD (pH = 7.4): 2.062283
• Log P: 2.0626266
• 摩尔折射率: 139.6109 cm^3
• 极化性: 47.589203 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -7.62
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8