N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 763591
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CN(C(=O)C(n1nccc1)CC)C)c1ccccc1
• Canonical SMILES: CCC(C(=O)N(Cc1csc(n1)c1ccccc1)C)n1cccn1
• InChI: InChI=1S/C18H20N4OS/c1-3-16(22-11-7-10-19-22)18(23)21(2)12-15-13-24-17(20-15)14-8-5-4-6-9-14/h4-11,13,16H,3,12H2,1-2H3
• InChIKey: TWGNNFOUWSDDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.100081
• LogD (pH = 7.4): 3.1002908
• Log P: 3.1002934
• 摩尔折射率: 116.0799 cm^3
• 极化性: 37.03325 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: 3.12
• LOG S: -4.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6