N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 638083
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N5OS/c1-10-5-6-13(23-10)11-8-12(20-19-11)16(22)18-15-9-17-14-4-2-3-7-21(14)15/h5-6,8-9H,2-4,7H2,1H3,(H,18,22)(H,19,20)
• InChIKey: NHWHDQZRQXUDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.667937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0774796
• LogD (pH = 7.4): 2.6845877
• Log P: 2.7345338
• 摩尔折射率: 90.9086 cm^3
• 极化性: 34.43288 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3