1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 752712
• 分子式: C13H21ClN4O2
• 平均质量: 300.78444
• 单一同位素质量: 300.13530361
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1nn(c(c1Cl)C)C)C
• InChI: InChI=1S/C13H21ClN4O2/c1-9-10(14)11(15-17(9)4)12(19)18-6-5-13(20,8-18)7-16(2)3/h20H,5-8H2,1-4H3
• InChIKey: LTCYRJBXQDJJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1069489
• LogD (pH = 7.4): -1.5090361
• Log P: 0.08906771
• 摩尔折射率: 90.1833 cm^3
• 极化性: 29.80064 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.9
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3