N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 489981
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(C(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C13H20N4O2/c18-13(10-6-14-15-7-10)16-11-8-19-9-12(11)17-4-2-1-3-5-17/h6-7,11-12H,1-5,8-9H2,(H,14,15)(H,16,18)/t11-,12-/m0/s1
• InChIKey: DUJFLWNJGCJVGC-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• 别名: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.007064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9943373
• LogD (pH = 7.4): -0.3142681
• Log P: -0.0626966
• 摩尔折射率: 72.2965 cm^3
• 极化性: 27.344263 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.19
• LOG S: -2.15
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3