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

• ChemBase编号: 765898
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H25FN6O/c1-15-17(13-24-26(15)2)14-27-10-7-19(8-11-27)28-20(6-9-23-28)25-21(29)16-4-3-5-18(22)12-16/h3-6,9,12-13,19H,7-8,10-11,14H2,1-2H3,(H,25,29)
• InChIKey: PHEIUSCNQWYTIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0711775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52314764
• LogD (pH = 7.4): 1.2510247
• Log P: 2.1036842
• 摩尔折射率: 134.0814 cm^3
• 极化性: 41.1152 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: 1.52
• LOG S: -5.3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5