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

• ChemBase编号: 665566
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C25H28FN5O2/c1-17-6-7-22(33-17)23-19(16-31(28-23)21-5-3-4-20(26)14-21)15-30-11-8-18(9-12-30)24(32)25-27-10-13-29(25)2/h3-7,10,13-14,16,18,24,32H,8-9,11-12,15H2,1-2H3
• InChIKey: QVTKECOINUSWCO-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}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40488306
• LogD (pH = 7.4): 2.4388375
• Log P: 3.329509
• 摩尔折射率: 125.5623 cm^3
• 极化性: 49.117474 Å^3
• 极化表面积: 72.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.19
• 极化表面积: 72.25 Å^2
• 可自由旋转的化学键: 6