4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 733623
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-23-13-9-20-16(23)14-22-11-7-19(8-12-22,17(25)26)24-10-6-15(21-24)18(2,3)4/h6,9-10,13H,5,7-8,11-12,14H2,1-4H3,(H,25,26)
• InChIKey: ZIYONYRRNIWSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(1-ethylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.285217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05811102
• LogD (pH = 7.4): -0.3307296
• Log P: -0.06398869
• 摩尔折射率: 111.3705 cm^3
• 极化性: 38.64066 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -6.02
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6