3-(3,4-dimethyl-1H-pyrazol-5-yl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 317439
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CCc1c(c(n[nH]1)C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CCc1[nH]nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H26N4O2/c1-10-11(2)16-17-14(10)5-6-15(21)19-8-12(18(3)4)7-13(19)9-20/h12-13,20H,5-9H2,1-4H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: OTLVVQVQEFVQIG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: {(2S,4R)-4-(dimethylamino)-1-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.058284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1308582
• LogD (pH = 7.4): -1.3782959
• Log P: -0.25444704
• 摩尔折射率: 83.482 cm^3
• 极化性: 31.714586 Å^3
• 极化表面积: 72.46 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: -0.37
• LOG S: -2.34
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5