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

• ChemBase编号: 355561
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(c(c(cn1)C(NC(=O)CSc1nc(n[nH]1)CC)C)C)c1ncccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C17H21N7OS/c1-4-14-21-17(23-22-14)26-10-16(25)20-11(2)13-9-19-24(12(13)3)15-7-5-6-8-18-15/h5-9,11H,4,10H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: ORWFOCFZKJFDPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4464855
• LogD (pH = 7.4): 2.3912814
• Log P: 2.4473796
• 摩尔折射率: 104.0535 cm^3
• 极化性: 38.394287 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7