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

• ChemBase编号: 338696
• 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(nn(c2)CC)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C25H34N6O/c1-3-30-19-22(20(2)28-30)18-29-16-13-23(14-17-29)31-24(12-15-26-31)27-25(32)11-7-10-21-8-5-4-6-9-21/h4-6,8-9,12,15,19,23H,3,7,10-11,13-14,16-18H2,1-2H3,(H,27,32)
• InChIKey: NIGFOKNTGDNHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5629292
• LogD (pH = 7.4): 2.3348749
• Log P: 3.1189017
• 摩尔折射率: 151.3088 cm^3
• 极化性: 48.8256 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: 2.87
• LOG S: -6.54
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 8