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

• ChemBase编号: 548009
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-3-21-12(2)14(9-20-21)17(22)18-10-15-16(19-11-23-15)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,18,22)
• InChIKey: CKJAIJSLKQYBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5804977
• LogD (pH = 7.4): 2.5805712
• Log P: 2.5805726
• 摩尔折射率: 103.2041 cm^3
• 极化性: 35.4941 Å^3
• 极化表面积: 59.81 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: 2.34
• LOG S: -3.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5