N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 340361
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(c(c(cn1)C)NC(=O)CCN1OCCCC1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CCN1CCCCO1
• InChI: InChI=1S/C16H26N4O2/c1-12-11-17-20(13(2)14-5-6-14)16(12)18-15(21)7-9-19-8-3-4-10-22-19/h11,13-14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: CUHBGPMFIOYSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.092626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.585525
• LogD (pH = 7.4): 1.5860479
• Log P: 1.5860547
• 摩尔折射率: 97.1013 cm^3
• 极化性: 32.8923 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6