N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 710175
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1cc2scnc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C18H22N4OS/c1-11(2)22-13(4)15(12(3)20-22)9-21(5)18(23)14-6-7-16-17(8-14)24-10-19-16/h6-8,10-11H,9H2,1-5H3
• InChIKey: UFHKJUPTEHBKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.666224
• LogD (pH = 7.4): 2.668088
• Log P: 2.6681118
• 摩尔折射率: 108.4251 cm^3
• 极化性: 37.506546 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4