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

• ChemBase编号: 862835
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H16N4OS/c1-2-9-7-19-12(15-9)6-14-13(18)11-5-10(16-17-11)8-3-4-8/h5,7-8H,2-4,6H2,1H3,(H,14,18)(H,16,17)
• InChIKey: FHICIFPHODTYAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.709682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4710088
• LogD (pH = 7.4): 1.469178
• Log P: 1.4712521
• 摩尔折射率: 73.9551 cm^3
• 极化性: 27.556965 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.45
• LOG S: -3.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5