N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 395243
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C15H23N5O2/c1-18-7-8-20-15(18)13(9-17-20)14(22)16-4-6-19-5-2-3-12(10-19)11-21/h7-9,12,21H,2-6,10-11H2,1H3,(H,16,22)
• InChIKey: NCHLGHJBVMLZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.237748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5352862
• LogD (pH = 7.4): -0.7649173
• Log P: -0.0014803254
• 摩尔折射率: 95.089 cm^3
• 极化性: 31.768276 Å^3
• 极化表面积: 74.8 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: 2
• Log P: -0.93
• LOG S: -1.94
• 极化表面积: 74.8 Å^2
• 可自由旋转的化学键: 5