N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 865202
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N(Cc1cc(n[nH]1)c1ccccc1)C)C1N(C)CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22-12-8-4-7-11-18(22)19(24)23(2)14-16-13-17(21-20-16)15-9-5-3-6-10-15/h3,5-6,9-10,13,18H,4,7-8,11-12,14H2,1-2H3,(H,20,21)
• InChIKey: KZDXHCNEVURUDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12085212
• LogD (pH = 7.4): 1.8945416
• Log P: 2.7971873
• 摩尔折射率: 97.1183 cm^3
• 极化性: 38.530827 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4