N-(1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 362574
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H29N5O5/c1-35-23-9-5-6-20(16-23)26(34)30-13-11-29(12-14-30)25(33)19-31-18-21(17-27-31)28-24(32)10-15-36-22-7-3-2-4-8-22/h2-9,16-18H,10-15,19H2,1H3,(H,28,32)
• InChIKey: OJTJSCUFTDFBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-(1-{2-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.281625
• LogD (pH = 7.4): 1.2816247
• Log P: 1.2816424
• 摩尔折射率: 145.6411 cm^3
• 极化性: 50.648483 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.68
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 8