1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 702275
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)CCn1nc(cc1C)C
• InChI: InChI=1S/C17H23N5O3/c1-13-11-14(2)22(19-13)7-3-15(23)20-8-4-17(5-9-20,16(24)25)21-10-6-18-12-21/h6,10-12H,3-5,7-9H2,1-2H3,(H,24,25)
• InChIKey: BZDMQSCQLRYLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.3

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7514694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1326716
• LogD (pH = 7.4): -1.8455491
• Log P: -1.1163588
• 摩尔折射率: 102.5991 cm^3
• 极化性: 34.705917 Å^3
• 极化表面积: 93.25 Å^2