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

• ChemBase编号: 854602
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1csc(n1)N(C)C)CC(C)C
• InChI: InChI=1S/C16H25N5OS/c1-6-21-14(8-12(19-21)7-11(2)3)15(22)17-9-13-10-23-16(18-13)20(4)5/h8,10-11H,6-7,9H2,1-5H3,(H,17,22)
• InChIKey: SLKNTNIHRKNXCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5722616
• LogD (pH = 7.4): 2.5727503
• Log P: 2.5727568
• 摩尔折射率: 105.1313 cm^3
• 极化性: 34.92044 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7