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

• ChemBase编号: 448051
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(o1)c1n[nH]cc1)n1ccnc1C
• InChI: InChI=1S/C18H21N5O3/c1-13-19-8-11-23(13)18(17(24)25)5-9-22(10-6-18)12-14-2-3-16(26-14)15-4-7-20-21-15/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,20,21)(H,24,25)
• InChIKey: HYVZRDVTZNSGKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.820068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7070568
• LogD (pH = 7.4): -1.7264205
• Log P: -1.60658
• 摩尔折射率: 95.2583 cm^3
• 极化性: 37.344524 Å^3
• 极化表面积: 100.18 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: 2
• Log P: 0.92
• LOG S: -4.65
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 5