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

• ChemBase编号: 442329
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H30N4O/c1-6-7-14-10-21(11-16(14)20(4)5)17(22)9-8-15-12(2)18-19-13(15)3/h14,16H,6-11H2,1-5H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: OAGGPQYLYWPGRY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5636722
• LogD (pH = 7.4): 0.0076181097
• Log P: 1.6663951
• 摩尔折射率: 91.2149 cm^3
• 极化性: 34.762245 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6