3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide

• ChemBase编号: 845086
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1[nH]c(c(c1CCC(=O)NC1C(=O)NCCCC1)C)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H22N4O2/c1-9-10(2)17-18-11(9)6-7-13(19)16-12-5-3-4-8-15-14(12)20/h12H,3-8H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)
• InChIKey: NCFJJNAALAZBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.691029
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3201791
• LogD (pH = 7.4): 0.32041308
• Log P: 0.32041806
• 摩尔折射率: 76.8308 cm^3
• 极化性: 28.956959 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.32
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4