N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 547650
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C18H17N5OS/c1-12-5-6-16(25-12)14-10-15(22-21-14)18(24)19-8-7-13-11-20-17-4-2-3-9-23(13)17/h2-6,9-11H,7-8H2,1H3,(H,19,24)(H,21,22)
• InChIKey: SSRHXWTXSGGHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.995516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5016265
• LogD (pH = 7.4): 2.172161
• Log P: 2.2185695
• 摩尔折射率: 99.5423 cm^3
• 极化性: 37.58553 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.77
• LOG S: -3.27
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5