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

• ChemBase编号: 358728
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H30N6O2/c1-17-15-18(2)30(28-17)16-19-3-5-21(6-4-19)25(33)29-13-10-22(11-14-29)31-23(9-12-26-31)27-24(32)20-7-8-20/h3-6,9,12,15,20,22H,7-8,10-11,13-14,16H2,1-2H3,(H,27,32)
• InChIKey: SDCRMKQUNWVCAR-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)methyl]benzoyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-[1-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0962007
• LogD (pH = 7.4): 2.099007
• Log P: 2.0990431
• 摩尔折射率: 150.1269 cm^3
• 极化性: 47.57482 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: 0.94
• LOG S: -7.94
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6