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

• ChemBase编号: 862521
• 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(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1[nH]cnc1C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-13-15(20-12-19-13)11-22-8-5-18(6-9-22,17(24)25)23-7-4-14(21-23)16-3-2-10-26-16/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,19,20)(H,24,25)
• InChIKey: VQGKPOMDJKOEBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.819443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0188372
• LogD (pH = 7.4): -1.7372874
• Log P: -1.7197028
• 摩尔折射率: 105.7284 cm^3
• 极化性: 37.346752 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: 1.2
• LOG S: -4.89
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 5