1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 758343
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cc(nn1CCN(C)C)C)C(=O)O
• InChI: InChI=1S/C18H30N4O3/c1-5-7-18(17(24)25)8-6-9-21(13-18)16(23)15-12-14(2)19-22(15)11-10-20(3)4/h12H,5-11,13H2,1-4H3,(H,24,25)
• InChIKey: GJWREDRKVWJOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-3-propylpiperidine-3-carboxylic acid
• 别名: 1-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8223295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2878734
• LogD (pH = 7.4): -1.3239443
• Log P: -1.284029
• 摩尔折射率: 108.2522 cm^3
• 极化性: 36.939888 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.13
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7