3-(2-methoxyphenyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 511351
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1[nH]nc(c1)c1ccccc1OC
• InChI: InChI=1S/C17H18N4O2S2/c1-23-15-6-4-3-5-12(15)13-7-14(21-20-13)17(22)18-8-11-9-25-16(19-11)10-24-2/h3-7,9H,8,10H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: CEYSLCWANSAZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methoxyphenyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-methoxyphenyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 2.3485289
• 摩尔折射率: 101.0451 cm^3
• 极化性: 39.405033 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
• Acid pKa: 9.178141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3483806
• LogD (pH = 7.4): 2.3415263

Provided by Chembridge

• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2