N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 741363
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-11(16-10-24-12(2)19-16)18-17(22)15-8-13(20-21-15)9-23-14-6-4-3-5-7-14/h3-8,10-11H,9H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: YMGDATBPBQDDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3800037
• LogD (pH = 7.4): 2.3726525
• Log P: 2.3809662
• 摩尔折射率: 92.5352 cm^3
• 极化性: 34.929432 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.53
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6