N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 821720
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c12nc(cn1CCS2)CNC(=O)c1oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N5O2S/c21-14(16-8-11-9-19-6-7-23-15(19)18-11)13-3-2-12(22-13)10-20-5-1-4-17-20/h1-5,9H,6-8,10H2,(H,16,21)
• InChIKey: CHNAUIURTSLACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.009341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93039674
• LogD (pH = 7.4): 0.9719924
• Log P: 0.9725509
• 摩尔折射率: 98.2258 cm^3
• 极化性: 32.451073 Å^3
• 极化表面积: 77.88 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: -0.16
• LOG S: -2.77
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5