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

• ChemBase编号: 318057
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C24H32N6O2/c1-3-29-18-20(19(2)27-29)17-28-14-10-21(11-15-28)30-23(9-13-25-30)26-24(31)12-16-32-22-7-5-4-6-8-22/h4-9,13,18,21H,3,10-12,14-17H2,1-2H3,(H,26,31)
• InChIKey: ZXUOSMSLIMWWBZ-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)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40658683
• LogD (pH = 7.4): 1.365356
• Log P: 2.1493409
• 摩尔折射率: 148.0464 cm^3
• 极化性: 47.66328 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.81
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8