N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 509175
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1[C@H](C(=O)N)CC=CC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N[C@H]1CC=CC[C@H]1C(=O)N
• InChI: InChI=1S/C14H20N4O2/c1-2-5-9-8-12(18-17-9)14(20)16-11-7-4-3-6-10(11)13(15)19/h3-4,8,10-11H,2,5-7H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/t10-,11+/m1/s1
• InChIKey: SRIOVNCIJUJPBC-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.793729
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5571327
• LogD (pH = 7.4): 0.55557096
• Log P: 0.5572802
• 摩尔折射率: 77.4563 cm^3
• 极化性: 28.582237 Å^3
• 极化表面积: 100.87 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: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.58
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 5