1-methyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 864593
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H26N6O2/c1-13(2)21-7-9-22(10-8-21)15(24)4-5-18-16(25)14-12-19-23-11-6-20(3)17(14)23/h6,11-13H,4-5,7-10H2,1-3H3,(H,18,25)
• InChIKey: AYXXGJYCTWOZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.251355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9622884
• LogD (pH = 7.4): -0.28397074
• Log P: 0.1355662
• 摩尔折射率: 106.2435 cm^3
• 极化性: 36.045082 Å^3
• 极化表面积: 74.88 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.72
• 极化表面积: 74.88 Å^2
• 可自由旋转的化学键: 5