1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 676384
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-3-6-18(21-12-13)20(26)7-9-24(10-8-20)19(25)16-11-15(22-23-16)17-5-4-14(2)27-17/h3-6,11-12,26H,7-10H2,1-2H3,(H,22,23)
• InChIKey: ZUBRSXCOWKVIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-(5-methyl-2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.666896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.317328
• LogD (pH = 7.4): 1.4121667
• Log P: 1.4362078
• 摩尔折射率: 101.5383 cm^3
• 极化性: 39.12685 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.46
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 3