2-methoxy-2-phenyl-N-(1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 419082
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C(c4ccccc4)OC)ccn3)CC2)cn(nc1)C(C)C
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cnn(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C24H30N6O3/c1-17(2)29-16-19(15-26-29)24(32)28-13-10-20(11-14-28)30-21(9-12-25-30)27-23(31)22(33-3)18-7-5-4-6-8-18/h4-9,12,15-17,20,22H,10-11,13-14H2,1-3H3,(H,27,31)
• InChIKey: KRLPXIKHBHTLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-(1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-{2-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• 别名: N-(1-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7994514
• LogD (pH = 7.4): 1.79953
• Log P: 1.799533
• 摩尔折射率: 148.3526 cm^3
• 极化性: 47.330067 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -6.32
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5