N-[1-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 598853
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC)C)(CC=C)O
• InChI: InChI=1S/C24H32N4O4/c1-5-13-24(31,14-6-2)18(3)26-23(30)17-28-16-20(15-25-28)27-22(29)12-11-19-9-7-8-10-21(19)32-4/h5-10,15-16,18,31H,1-2,11-14,17H2,3-4H3,(H,26,30)(H,27,29)
• InChIKey: UGPUOYJIDBVRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[1-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]carbamoyl}methyl)pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• 别名: N-(1-{2-[(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.81728
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4045837
• LogD (pH = 7.4): 2.4045851
• Log P: 2.404601
• 摩尔折射率: 136.5203 cm^3
• 极化性: 47.578625 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.64
• LOG S: -5.14
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 12