N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 570996
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-9-11(15(21)19-18-9)8-14(20)17-13-7-6-12(13)16-10-4-2-3-5-10/h10,12-13,16H,2-8H2,1H3,(H,17,20)(H2,18,19,21)/t12-,13+/m1/s1
• InChIKey: FQPBFFLXBWJDNN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.65
• LOG S: -1.89
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 4

JChem

• 摩尔折射率: 90.8221 cm^3
• 极化性: 31.02861 Å^3
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.9139447
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.262788
• LogD (pH = 7.4): -2.038579
• Log P: -1.4490368