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

• ChemBase编号: 703662
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-14(2)20-23(15(13)3)8-4-16(24)21-9-5-18(6-10-21,17(25)26)22-11-7-19-12-22/h7,11-12H,4-6,8-10H2,1-3H3,(H,25,26)
• InChIKey: PEMSKYFISGYBHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7485964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.618599
• LogD (pH = 7.4): -1.3319908
• Log P: -0.6012067
• 摩尔折射率: 107.6403 cm^3
• 极化性: 36.462013 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: 1.14
• LOG S: -2.79
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5