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

• ChemBase编号: 672318
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-5-23-14(3)17(13(2)21-23)19(24)22(4)11-16-12-25-18(20-16)15-9-7-6-8-10-15/h6-10,12H,5,11H2,1-4H3
• InChIKey: XZFIKNJNRODAII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8757827
• LogD (pH = 7.4): 2.8763387
• Log P: 2.8763459
• 摩尔折射率: 122.7234 cm^3
• 极化性: 38.42567 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5