1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 313675
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H24N4O3/c1-4-21-13(2)12-15(14(21)3)16(23)20-10-6-18(7-11-20,17(24)25)22-9-5-8-19-22/h5,8-9,12H,4,6-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: ATCQLXKFEUCQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5811615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65338165
• LogD (pH = 7.4): -2.0798905
• Log P: 1.1362563
• 摩尔折射率: 106.1821 cm^3
• 极化性: 35.28415 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4