N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}propanamide

• ChemBase编号: 790700
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(n[nH]c(c1)CN(C(=O)CCc1c(ncs1)C)C)c1sccc1
• Canonical SMILES: CN(C(=O)CCc1scnc1C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H18N4OS2/c1-11-14(23-10-17-11)5-6-16(21)20(2)9-12-8-13(19-18-12)15-4-3-7-22-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,19)
• InChIKey: AFDJIGAVYZDFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.6844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3770957
• LogD (pH = 7.4): 2.37745
• Log P: 2.3774567
• 摩尔折射率: 93.1518 cm^3
• 极化性: 36.299152 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6