N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 360541
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C14H17N5OS/c1-17(5-3-4-11-8-15-18(2)9-11)13(20)12-10-19-6-7-21-14(19)16-12/h6-10H,3-5H2,1-2H3
• InChIKey: KUOBYOIHOGFKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3625208
• LogD (pH = 7.4): 1.3626548
• Log P: 1.3626566
• 摩尔折射率: 104.8842 cm^3
• 极化性: 30.393621 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.68
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5