N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 407289
• 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)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H15N5O2S/c1-17-11(3-4-14-17)10(8-20-2)15-12(19)9-7-18-5-6-21-13(18)16-9/h3-7,10H,8H2,1-2H3,(H,15,19)
• InChIKey: FNDQWUIKNJKILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.30196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33841035
• LogD (pH = 7.4): 0.33854157
• Log P: 0.3385433
• 摩尔折射率: 101.2227 cm^3
• 极化性: 29.300123 Å^3
• 极化表面积: 73.45 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: 1.5
• LOG S: -2.71
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5