3-phenoxy-N-(1-{[(prop-2-en-1-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 465553
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-2-9-18-17(23)13-21-12-14(11-19-21)20-16(22)8-10-24-15-6-4-3-5-7-15/h2-7,11-12H,1,8-10,13H2,(H,18,23)(H,20,22)
• InChIKey: PRYXNACQDYGCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-(1-{[(prop-2-en-1-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: 3-phenoxy-N-(1-{[(prop-2-en-1-yl)carbamoyl]methyl}pyrazol-4-yl)propanamide
• 别名: N-{1-[2-(allylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0186818
• LogD (pH = 7.4): 1.0186814
• Log P: 1.0186992
• 摩尔折射率: 102.4521 cm^3
• 极化性: 34.322617 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.55
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9