N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 520077
• 分子式: C13H15N5O2S
• 平均质量: 305.3555
• 单一同位素质量: 305.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1cc([nH]n1)COC
• InChI: InChI=1S/C13H15N5O2S/c1-17(6-9-5-10(8-20-2)16-15-9)12(19)11-7-18-3-4-21-13(18)14-11/h3-5,7H,6,8H2,1-2H3,(H,15,16)
• InChIKey: ZJJCMFAZNJLNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3829306
• LogD (pH = 7.4): 0.38298166
• Log P: 0.38300034
• 摩尔折射率: 91.2346 cm^3
• 极化性: 29.37241 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.87
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5