N-[1-(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 479645
• 分子式: C22H27FN6O
• 平均质量: 410.4877832
• 单一同位素质量: 410.22303773
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(n3c(NC(=O)C)ccn3)CC2)cc(cc1)F
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C22H27FN6O/c1-15-12-16(2)28(26-15)21-5-4-19(23)13-18(21)14-27-10-7-20(8-11-27)29-22(6-9-24-29)25-17(3)30/h4-6,9,12-13,20H,7-8,10-11,14H2,1-3H3,(H,25,30)
• InChIKey: SIDXTESSSSKCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5582066
• LogD (pH = 7.4): 1.216029
• Log P: 2.0388384
• 摩尔折射率: 127.4607 cm^3
• 极化性: 43.636898 Å^3
• 极化表面积: 67.98 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: 2.46
• LOG S: -5.22
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5