N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 492858
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H16N6O2S/c1-11(15-8-23-17(20-15)26-10-18-23)19-16(24)14-7-12(21-22-14)9-25-13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,19,24)(H,21,22)
• InChIKey: KDQHVNGORGMHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4079776
• LogD (pH = 7.4): 2.4002507
• Log P: 2.40856
• 摩尔折射率: 118.4372 cm^3
• 极化性: 36.20895 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6