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

• ChemBase编号: 473471
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12nc(cn1CCS2)CNC(=O)c1n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c23-16(18-9-13-10-22-6-7-25-17(22)19-13)15-8-12(20-21-15)11-24-14-4-2-1-3-5-14/h1-5,8,10H,6-7,9,11H2,(H,18,23)(H,20,21)
• InChIKey: YWMSTNAGUXXVIT-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-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9746737
• LogD (pH = 7.4): 2.0080242
• Log P: 2.0168073
• 摩尔折射率: 96.7101 cm^3
• 极化性: 36.303844 Å^3
• 极化表面积: 84.83 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: 1.96
• LOG S: -5.71
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6