3-cyclopropyl-N-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 418330
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)Nc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H20N4O3/c23-17(16-11-15(20-21-16)12-1-2-12)19-14-5-3-13(4-6-14)18(24)22-7-9-25-10-8-22/h3-6,11-12H,1-2,7-10H2,(H,19,23)(H,20,21)
• InChIKey: NNZBECSYJGSSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[4-(4-morpholinylcarbonyl)phenyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.40696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.279866
• LogD (pH = 7.4): 1.2758249
• Log P: 1.2799741
• 摩尔折射率: 95.0934 cm^3
• 极化性: 34.672363 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.93
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4