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

• ChemBase编号: 768567
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)c3c(OC)cccc3)ccn2)CC1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C24H32N6O2/c1-5-29-18(3)21(17(2)27-29)16-28-14-11-19(12-15-28)30-23(10-13-25-30)26-24(31)20-8-6-7-9-22(20)32-4/h6-10,13,19H,5,11-12,14-16H2,1-4H3,(H,26,31)
• InChIKey: IZKVSTMNGRRGEF-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-methoxybenzamide
• IUPAC传统名: N-(2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• 别名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.291693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46673945
• LogD (pH = 7.4): 1.3023474
• Log P: 2.2914891
• 摩尔折射率: 149.6683 cm^3
• 极化性: 47.560833 Å^3
• 极化表面积: 77.21 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: 2.12
• LOG S: -5.67
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5