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

• ChemBase编号: 609642
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2nc(cs2)c2ccccc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-3-7-14-10-15(21-20-14)18(23)22(2)11-17-19-16(12-24-17)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,20,21)
• InChIKey: YMMLXHNMSFGEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.765638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2612436
• LogD (pH = 7.4): 3.2595828
• Log P: 3.2614062
• 摩尔折射率: 96.2263 cm^3
• 极化性: 37.41694 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6