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

• ChemBase编号: 672813
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-13(2)15-11-17(23(3)22-15)19(24)20-10-9-18-21-16(12-25-18)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,20,24)
• InChIKey: VTMMBLFPORVNKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4967234
• LogD (pH = 7.4): 3.496835
• Log P: 3.4968364
• 摩尔折射率: 111.2185 cm^3
• 极化性: 39.177673 Å^3
• 极化表面积: 59.81 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: 2.9
• LOG S: -4.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6