N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 739903
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H17N5O2S/c1-12(16-10-23-7-8-26-18(23)20-16)19-17(24)15-9-13(21-22-15)11-25-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,24)(H,21,22)
• InChIKey: AWNNBZYAEHZMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.410392
• LogD (pH = 7.4): 2.4107025
• Log P: 2.4191136
• 摩尔折射率: 110.3405 cm^3
• 极化性: 37.0464 Å^3
• 极化表面积: 84.31 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: 2.5
• LOG S: -4.01
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6