N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 425975
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: C(=O)(N(Cc1n[nH]c(c1)COC)C)C1N(C)CCCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C15H26N4O2/c1-18-8-6-4-5-7-14(18)15(20)19(2)10-12-9-13(11-21-3)17-16-12/h9,14H,4-8,10-11H2,1-3H3,(H,16,17)
• InChIKey: JYCXFHJOZPYPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethylazepane-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.776137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8572426
• LogD (pH = 7.4): -0.08434147
• Log P: 0.7213602
• 摩尔折射率: 83.399 cm^3
• 极化性: 31.934683 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.16
• LOG S: -2.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5