N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 779863
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)cn2c(ncc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)ccn2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H21N5O/c1-17(2,3)14-9-13(19-20-14)11-21(4)16(23)12-5-6-15-18-7-8-22(15)10-12/h5-10H,11H2,1-4H3,(H,19,20)
• InChIKey: QMFCGGAPMOPMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3092486
• LogD (pH = 7.4): 1.9126956
• Log P: 1.9371067
• 摩尔折射率: 91.2796 cm^3
• 极化性: 33.49136 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.48
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4