1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 334186
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H20FN5O2/c20-15-3-1-2-14(10-15)17-16(11-22-23-17)18(26)25-7-4-19(27,5-8-25)12-24-9-6-21-13-24/h1-3,6,9-11,13,27H,4-5,7-8,12H2,(H,22,23)
• InChIKey: FPINFNXMJYDKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.555763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36966023
• LogD (pH = 7.4): 0.8338764
• Log P: 0.8999551
• 摩尔折射率: 99.1522 cm^3
• 极化性: 37.87339 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.2
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4