N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 563084
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)Cc3ccccc3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C24H32N6O/c1-4-29-19(3)22(18(2)27-29)17-28-14-11-21(12-15-28)30-23(10-13-25-30)26-24(31)16-20-8-6-5-7-9-20/h5-10,13,21H,4,11-12,14-17H2,1-3H3,(H,26,31)
• InChIKey: VUIFVYVOJCZBOJ-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)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32974106
• LogD (pH = 7.4): 1.4392697
• Log P: 2.4293258
• 摩尔折射率: 147.2565 cm^3
• 极化性: 46.902874 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: 2.15
• LOG S: -6.24
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6