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

• ChemBase编号: 491632
• 分子式: C26H36N6O
• 平均质量: 448.60364
• 单一同位素质量: 448.2950598
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)CCCc3ccccc3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C26H36N6O/c1-4-31-21(3)24(20(2)29-31)19-30-17-14-23(15-18-30)32-25(13-16-27-32)28-26(33)12-8-11-22-9-6-5-7-10-22/h5-7,9-10,13,16,23H,4,8,11-12,14-15,17-19H2,1-3H3,(H,28,33)
• InChIKey: XOLODEXEDBARLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.5592972
• LogD (pH = 7.4): 2.328299
• Log P: 3.318463
• 摩尔折射率: 156.4585 cm^3
• 极化性: 50.58896 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
• Acid pKa: 13.525892
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.09
• LOG S: -6.96
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1