4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 739781
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2n(cnc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cncn1C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-21-13-19-11-14(21)12-22-8-5-18(6-9-22,17(24)25)23-7-4-15(20-23)16-3-2-10-26-16/h2-4,7,10-11,13H,5-6,8-9,12H2,1H3,(H,24,25)
• InChIKey: OSZQLHAWIOYBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.785348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6355662
• LogD (pH = 7.4): -1.4104939
• Log P: -1.3831015
• 摩尔折射率: 106.0336 cm^3
• 极化性: 37.341774 Å^3
• 极化表面积: 89.32 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: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -4.45
• 极化表面积: 89.32 Å^2
• 可自由旋转的化学键: 5