4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 866331
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(CC1)Cc1cnccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccnc1)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c24-18(25)19(23-9-5-16(21-23)17-4-2-12-26-17)6-10-22(11-7-19)14-15-3-1-8-20-13-15/h1-5,8-9,12-13H,6-7,10-11,14H2,(H,24,25)
• InChIKey: ZUVMGBGFHWCAIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7362728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99812317
• LogD (pH = 7.4): -1.0169103
• Log P: -0.9945739
• 摩尔折射率: 106.1477 cm^3
• 极化性: 37.854507 Å^3
• 极化表面积: 84.39 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: 1.63
• LOG S: -3.93
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5