3-butyl-1-methyl-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-2-one

• ChemBase编号: 846161
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C16H23N5O2/c1-4-5-6-13-16(23)19(3)7-9-20(13)15(22)12-11-17-21-10-8-18(2)14(12)21/h8,10-11,13H,4-7,9H2,1-3H3
• InChIKey: WVGGNVSMCFPYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.088873
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3106258
• LogD (pH = 7.4): 1.310626
• Log P: 1.310626
• 摩尔折射率: 97.4742 cm^3
• 极化性: 32.682045 Å^3
• 极化表面积: 62.85 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: 0
• Log P: 2.15
• LOG S: -3.34
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 4