N-[(1R,3R)-3-aminocyclopentyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 644857
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C14H24N4O/c1-4-13-9(2)17-18(10(13)3)8-14(19)16-12-6-5-11(15)7-12/h11-12H,4-8,15H2,1-3H3,(H,16,19)/t11-,12-/m1/s1
• InChIKey: QEWZSNDTTOGYFD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.431393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.647874
• LogD (pH = 7.4): -2.096617
• Log P: 0.3730517
• 摩尔折射率: 86.8449 cm^3
• 极化性: 29.162674 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.77
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4