1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(2-propoxyethyl)piperazine

• ChemBase编号: 622783
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C16H25N5O2/c1-3-11-23-12-10-19-5-7-20(8-6-19)16(22)14-13-17-21-9-4-18(2)15(14)21/h4,9,13H,3,5-8,10-12H2,1-2H3
• InChIKey: HLZBMUZFJHKSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-(2-propoxyethyl)piperazine
• IUPAC传统名: 1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-4-(2-propoxyethyl)piperazine
• 别名: 1-methyl-7-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• Log P: 1.0628085
• 摩尔折射率: 99.8893 cm^3
• 极化性: 33.673584 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14990295
• LogD (pH = 7.4): 0.9858815

Provided by Chembridge

• Log P: 1.38
• LOG S: -2.7
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0