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

• ChemBase编号: 435789
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(C(=O)N[C@@H]2[C@@H](N3CCOCC3)COC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C12H18N4O3/c17-12(9-5-13-14-6-9)15-10-7-19-8-11(10)16-1-3-18-4-2-16/h5-6,10-11H,1-4,7-8H2,(H,13,14)(H,15,17)/t10-,11-/m0/s1
• InChIKey: YFWFWMHFRSVIRR-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.005244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2213266
• LogD (pH = 7.4): -0.9623254
• Log P: -0.9470761
• 摩尔折射率: 69.229 cm^3
• 极化性: 26.24617 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.05
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3