1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 787829
• 分子式: C25H25FN4O2
• 平均质量: 432.4900032
• 单一同位素质量: 432.19615428
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CN1CCC(CC1)(O)c1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C25H25FN4O2/c1-18-7-8-23(32-18)24-19(17-30(28-24)22-6-2-5-21(26)14-22)16-29-12-9-25(31,10-13-29)20-4-3-11-27-15-20/h2-8,11,14-15,17,31H,9-10,12-13,16H2,1H3
• InChIKey: SKDFPOMKAOMQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60731435
• LogD (pH = 7.4): 2.403485
• Log P: 3.1846757
• 摩尔折射率: 121.5532 cm^3
• 极化性: 47.80155 Å^3
• 极化表面积: 67.32 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: 3.52
• LOG S: -6.26
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5