2-benzyl-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 459048
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1c(nn(c1)CC)C)C
• Canonical SMILES: CCn1nc(c(c1)CN(C(=O)c1csc(n1)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-4-23-12-16(14(2)21-23)11-22(3)19(24)17-13-25-18(20-17)10-15-8-6-5-7-9-15/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: IKFFZYOZPRFVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.913138
• LogD (pH = 7.4): 2.9137888
• Log P: 2.9137971
• 摩尔折射率: 111.7849 cm^3
• 极化性: 37.75369 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.68
• LOG S: -4.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6