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

• ChemBase编号: 409084
• 分子式: C24H27N7OS
• 平均质量: 461.58248
• 单一同位素质量: 461.19977952
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCc1ncccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C24H27N7OS/c1-17-13-18(2)31(29-17)15-19-7-6-8-20(14-19)23(32)26-12-10-22-27-28-24(30(22)3)33-16-21-9-4-5-11-25-21/h4-9,11,13-14H,10,12,15-16H2,1-3H3,(H,26,32)
• InChIKey: FRPWIRXWDZACDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2730315
• LogD (pH = 7.4): 2.2992954
• Log P: 2.2996395
• 摩尔折射率: 144.3103 cm^3
• 极化性: 49.42955 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -8.12
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 9