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

• ChemBase编号: 735562
• 分子式: C22H30N6OS
• 平均质量: 426.5782
• 单一同位素质量: 426.22018061
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1cccc(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H30N6OS/c1-15(2)14-30-22-25-24-20(27(22)5)9-10-23-21(29)19-8-6-7-18(12-19)13-28-17(4)11-16(3)26-28/h6-8,11-12,15H,9-10,13-14H2,1-5H3,(H,23,29)
• InChIKey: YQZBIVAAKNMPFL-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-[(2-methylpropyl)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-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[5-(isobutylthio)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1604006
• LogD (pH = 7.4): 3.1631901
• Log P: 3.163226
• 摩尔折射率: 136.0226 cm^3
• 极化性: 46.258156 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: 1.53
• LOG S: -7.88
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8