1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 756869
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC(C1)(CC)C(=O)O)C
• InChI: InChI=1S/C17H27N3O4/c1-4-17(16(22)23)7-6-8-19(12-17)15(21)14-11-13(3)18-20(14)9-10-24-5-2/h11H,4-10,12H2,1-3H3,(H,22,23)
• InChIKey: IVVDZGUREKVYKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9989634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22626619
• LogD (pH = 7.4): -1.8730447
• Log P: 1.2899032
• 摩尔折射率: 101.4242 cm^3
• 极化性: 34.30415 Å^3
• 极化表面积: 84.66 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: 0.29
• LOG S: -3.22
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7