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

• ChemBase编号: 695519
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN5O/c1-3-27-13-19(14(2)25-27)21(28)26-10-4-5-16(12-26)20-18(11-23-24-20)15-6-8-17(22)9-7-15/h6-9,11,13,16H,3-5,10,12H2,1-2H3,(H,23,24)
• InChIKey: GYBIXARBRLXRES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.43598
• LogD (pH = 7.4): 2.4361784
• Log P: 2.436181
• 摩尔折射率: 118.8546 cm^3
• 极化性: 40.818153 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4