3-cyclopropyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 744248
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H18N4O3/c18-12(11-8-10(15-16-11)9-2-3-9)14-4-6-17-5-1-7-20-13(17)19/h8-9H,1-7H2,(H,14,18)(H,15,16)
• InChIKey: XXMBDEIMFRPFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7158165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06394029
• LogD (pH = 7.4): -0.065865114
• Log P: -0.063821524
• 摩尔折射率: 72.399 cm^3
• 极化性: 27.021715 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.44
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5