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

• ChemBase编号: 558256
• 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(sc2)c2ccccc2)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-13(2)22-10-15(9-19-22)18(23)21(3)11-16-12-24-17(20-16)14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
• InChIKey: NWKHNPTYKFGAOT-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]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): 2.9618695
• LogD (pH = 7.4): 2.9619877
• Log P: 2.9619894
• 摩尔折射率: 117.401 cm^3
• 极化性: 36.742706 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.48
• LOG S: -3.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5