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

• ChemBase编号: 322693
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-18-20(16-25-27(18)2)17-28-14-11-21(12-15-28)29-22(10-13-24-29)26-23(30)9-8-19-6-4-3-5-7-19/h3-7,10,13,16,21H,8-9,11-12,14-15,17H2,1-2H3,(H,26,30)
• InChIKey: VFAUNWPZHNNGKI-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-phenylpropanamide
• IUPAC传统名: N-(2-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24205777
• LogD (pH = 7.4): 1.5321246
• Log P: 2.3857164
• 摩尔折射率: 142.5174 cm^3
• 极化性: 45.142723 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.96
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7