N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 852723
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-4-10-23-12-17(14(2)21-23)19(24)22(3)11-16-13-25-18(20-16)15-8-6-5-7-9-15/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: AOXZWTIMGFKQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: N,3-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-propyl-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): 3.1990652
• LogD (pH = 7.4): 3.1993039
• Log P: 3.199307
• 摩尔折射率: 122.0977 cm^3
• 极化性: 38.503765 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: -4.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6