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

• ChemBase编号: 530942
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)CCN1CCCCO1
• InChI: InChI=1S/C18H23FN4O2/c1-14-12-20-23(13-15-5-4-6-16(19)11-15)18(14)21-17(24)7-9-22-8-2-3-10-25-22/h4-6,11-12H,2-3,7-10,13H2,1H3,(H,21,24)
• InChIKey: BHVLTKXXOHUCBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2555501
• LogD (pH = 7.4): 2.2560706
• Log P: 2.2560775
• 摩尔折射率: 105.5695 cm^3
• 极化性: 35.52489 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: 2.19
• LOG S: -3.59
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6