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

• ChemBase编号: 465516
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C14H20N4O2S/c1-8(2)14-16-9(3)12(21-14)13(19)15-6-10-5-11(7-20-4)18-17-10/h5,8H,6-7H2,1-4H3,(H,15,19)(H,17,18)
• InChIKey: ABHLCDFIJWHXSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.773536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2425625
• LogD (pH = 7.4): 1.2426392
• Log P: 1.2426583
• 摩尔折射率: 82.4816 cm^3
• 极化性: 30.836027 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6