N-(3,4-dimethylphenyl)-4-[5-(4-methoxybenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 543776
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2cc(c(cc2)C)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H29N5O3/c1-17-4-7-20(16-18(17)2)27-25(32)29-14-11-21(12-15-29)30-23(10-13-26-30)28-24(31)19-5-8-22(33-3)9-6-19/h4-10,13,16,21H,11-12,14-15H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: AEYOFHYALBYQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-4-[5-(4-methoxybenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-4-[5-(4-methoxybenzamido)pyrazol-1-yl]piperidine-1-carboxamide
• 别名: N-(3,4-dimethylphenyl)-4-{5-[(4-methoxybenzoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.507884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6127822
• LogD (pH = 7.4): 3.6128514
• Log P: 3.6128526
• 摩尔折射率: 141.1479 cm^3
• 极化性: 48.044167 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -7.16
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4