N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 386742
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2)C(C)C
• InChI: InChI=1S/C17H27N3O/c1-4-20-16(10-15(19-20)11(2)3)17(21)18-14-9-8-12-6-5-7-13(12)14/h10-14H,4-9H2,1-3H3,(H,18,21)/t12-,13-,14-/m0/s1
• InChIKey: OJPKHXDVVUKCRK-IHRRRGAJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.516605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1145887
• LogD (pH = 7.4): 3.1146593
• Log P: 3.1146603
• 摩尔折射率: 95.5877 cm^3
• 极化性: 32.296635 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4