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

• ChemBase编号: 330576
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)CCC)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H34N6O/c1-3-15-30-20(2)22(18-27-30)19-29-16-12-23(13-17-29)31-24(11-14-26-31)28-25(32)10-9-21-7-5-4-6-8-21/h4-8,11,14,18,23H,3,9-10,12-13,15-17,19H2,1-2H3,(H,28,32)
• InChIKey: DREDZETVZGEPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC传统名: N-(2-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• 别名: N-(1-{1-[(5-methyl-1-propyl-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): 0.6818907
• LogD (pH = 7.4): 2.4550514
• Log P: 3.2650466
• 摩尔折射率: 151.79 cm^3
• 极化性: 48.826992 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.71
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7