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

• ChemBase编号: 344365
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-16(23-11-18-12)8-9-21(2)17(22)15-10-14(19-20-15)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
• InChIKey: JXAVOZWNZKKENY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.045238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4638941
• LogD (pH = 7.4): 2.4632738
• Log P: 2.4642358
• 摩尔折射率: 92.3209 cm^3
• 极化性: 35.56619 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5