4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 749001
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5O/c1-2-4-19-18(13-23-25-19)21(28)27-9-7-14(8-10-27)20-17(12-24-26-20)15-5-3-6-16(22)11-15/h3,5-6,11-14H,2,4,7-10H2,1H3,(H,23,25)(H,24,26)
• InChIKey: VNKSWXIAZYJFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.471655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.059029
• LogD (pH = 7.4): 3.0592055
• Log P: 3.0592449
• 摩尔折射率: 108.2167 cm^3
• 极化性: 40.90077 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.63
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5