3-(3-methoxyphenyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 430392
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C17H18N4O2S2/c1-23-13-5-3-4-11(6-13)16-14(8-19-21-16)17(22)18-7-12-9-25-15(20-12)10-24-2/h3-6,8-9H,7,10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: BRYDNZQCTNJBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.725841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4284284
• LogD (pH = 7.4): 2.426496
• Log P: 2.4285278
• 摩尔折射率: 101.1676 cm^3
• 极化性: 39.40075 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7