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

• ChemBase编号: 853360
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H28N6O2S/c1-15-12-16(2)27(25-15)14-17-6-5-7-18(13-17)20(28)22-9-8-19-23-24-21(26(19)3)30-11-10-29-4/h5-7,12-13H,8-11,14H2,1-4H3,(H,22,28)
• InChIKey: HWKVNCMTWWCQNU-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-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-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): 1.7132156
• LogD (pH = 7.4): 1.716004
• Log P: 1.7160398
• 摩尔折射率: 133.4759 cm^3
• 极化性: 45.126812 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.34
• LOG S: -6.83
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9