(3S)-3-ethyl-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase编号: 857955
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)N2[C@H](COCC2)CC)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C15H18N4O2/c1-2-12-10-21-8-7-19(12)15(20)14-9-13(17-18-14)11-3-5-16-6-4-11/h3-6,9,12H,2,7-8,10H2,1H3,(H,17,18)/t12-/m0/s1
• InChIKey: SETKKFJHSKFYPB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]morpholine
• 别名: (3S)-3-ethyl-4-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.302019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0224555
• LogD (pH = 7.4): 1.0260348
• Log P: 1.0314236
• 摩尔折射率: 79.1193 cm^3
• 极化性: 31.040173 Å^3
• 极化表面积: 71.11 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: 1
• Log P: -0.66
• LOG S: -2.04
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3