N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 443599
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1[nH]c2c(c1CNC(=O)CCN1OCCCC1)CCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCN1CCCCO1
• InChI: InChI=1S/C14H22N4O2/c19-14(6-8-18-7-1-2-9-20-18)15-10-13-11-4-3-5-12(11)16-17-13/h1-10H2,(H,15,19)(H,16,17)
• InChIKey: QBAPEVUAFSNVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.256885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22188143
• LogD (pH = 7.4): 0.22265968
• Log P: 0.22266966
• 摩尔折射率: 76.6747 cm^3
• 极化性: 29.227352 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.87
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5