N-(1-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 438851
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-31-22-9-5-4-6-17(22)10-11-23(29)27-21-14-25-28(15-21)16-24(30)26-20-12-18-7-2-3-8-19(18)13-20/h2-9,14-15,20H,10-13,16H2,1H3,(H,26,30)(H,27,29)
• InChIKey: DUOGCNYZEMVDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(1-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]methyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{1-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 极化性: 45.24918 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.8247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7675428
• LogD (pH = 7.4): 2.7675443
• Log P: 2.76756
• 摩尔折射率: 130.7614 cm^3

Provided by Chembridge

• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -6.01