1-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 455643
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C17H19N5O2S/c1-20-7-8-22-16(20)13(10-18-22)15(23)19-12-4-2-6-21(11-12)17(24)14-5-3-9-25-14/h3,5,7-10,12H,2,4,6,11H2,1H3,(H,19,23)
• InChIKey: ZMTINYBEPPMFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.345258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.637817
• LogD (pH = 7.4): 1.6378169
• Log P: 1.6378173
• 摩尔折射率: 105.6883 cm^3
• 极化性: 35.24493 Å^3
• 极化表面积: 71.64 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: 1
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 3