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

• ChemBase编号: 571873
• 分子式: C23H30N6O2S
• 平均质量: 454.5883
• 单一同位素质量: 454.21509523
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCC1OCCC1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C23H30N6O2S/c1-16-12-17(2)29(27-16)14-18-6-4-7-19(13-18)22(30)24-10-9-21-25-26-23(28(21)3)32-15-20-8-5-11-31-20/h4,6-7,12-13,20H,5,8-11,14-15H2,1-3H3,(H,24,30)
• InChIKey: OHDMHMWPBUZYBT-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-[(oxolan-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-[(oxolan-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-[(tetrahydro-2-furanylmethyl)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): 2.1787803
• LogD (pH = 7.4): 2.1815686
• Log P: 2.1816044
• 摩尔折射率: 140.6871 cm^3
• 极化性: 48.079113 Å^3
• 极化表面积: 86.86 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: 0.29
• LOG S: -7.54
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9