N-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 477553
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(n3c(NC(=O)C)ccn3)CC2)cc1
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N6O2/c1-15-14-16(2)27(25-15)19-6-4-18(5-7-19)22(30)26-12-9-20(10-13-26)28-21(8-11-23-28)24-17(3)29/h4-8,11,14,20H,9-10,12-13H2,1-3H3,(H,24,29)
• InChIKey: JTSWMIVJXIPNNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2513423
• LogD (pH = 7.4): 1.2527144
• Log P: 1.2527322
• 摩尔折射率: 127.5734 cm^3
• 极化性: 43.530296 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -6.82
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4