1-methyl-3-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 589655
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1csc(n1)c1cnccn1)C)C
• InChI: InChI=1S/C17H20N6OS/c1-11(2)6-12-7-15(23(3)22-12)16(24)20-8-13-10-25-17(21-13)14-9-18-4-5-19-14/h4-5,7,9-11H,6,8H2,1-3H3,(H,20,24)
• InChIKey: DLHVXSULAFAMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2072735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3988428
• LogD (pH = 7.4): 1.3989295
• Log P: 1.3989307
• 摩尔折射率: 116.8966 cm^3
• 极化性: 36.763706 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6