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

• ChemBase编号: 690216
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC(n3c(NC(=O)CC(C)C)ccn3)CC2)ccc1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C25H32N6O2/c1-17(2)14-24(32)27-23-8-11-26-31(23)21-9-12-29(13-10-21)25(33)20-6-5-7-22(16-20)30-19(4)15-18(3)28-30/h5-8,11,15-17,21H,9-10,12-14H2,1-4H3,(H,27,32)
• InChIKey: OWNXPFFERSMOMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6834671
• LogD (pH = 7.4): 2.684838
• Log P: 2.6848557
• 摩尔折射率: 141.3499 cm^3
• 极化性: 49.050304 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -8.06
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5