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

• ChemBase编号: 506419
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-13-11-19-23(12-13)18(17(25)26)5-8-21(9-6-18)16(24)4-7-22-15(3)10-14(2)20-22/h10-12H,4-9H2,1-3H3,(H,25,26)
• InChIKey: IOBOZEXAXRHHLH-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-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8327832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3053147
• LogD (pH = 7.4): -2.7801392
• Log P: -0.056487
• 摩尔折射率: 118.6922 cm^3
• 极化性: 36.45673 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.12
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5