N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 534172
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H28N4O/c1-12-14(13(2)19-18-12)8-7-10-17-16(21)15-9-5-4-6-11-20(15)3/h15H,4-11H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: NSLSKJXAUMJYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methylazepane-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.069091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0476027
• LogD (pH = 7.4): 0.7268414
• Log P: 1.6845958
• 摩尔折射率: 86.6771 cm^3
• 极化性: 32.92077 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.9
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5