N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 794555
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cnn2c1[nH]cc2
• InChI: InChI=1S/C12H17N5O2/c1-16-6-8(4-9(16)7-18)15-12(19)10-5-14-17-3-2-13-11(10)17/h2-3,5,8-9,13,18H,4,6-7H2,1H3,(H,15,19)/t8-,9+/m1/s1
• InChIKey: UQDGEKUKFHGMCF-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.353089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0495443
• LogD (pH = 7.4): -1.3087761
• Log P: -0.7275065
• 摩尔折射率: 80.2779 cm^3
• 极化性: 26.350063 Å^3
• 极化表面积: 85.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.69
• LOG S: -1.83
• 极化表面积: 85.66 Å^2
• 可自由旋转的化学键: 3