N-[2-(azepan-1-yl)-2-phenylethyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 348758
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-3-18-16(2)20(24-23-18)21(26)22-15-19(17-11-7-6-8-12-17)25-13-9-4-5-10-14-25/h6-8,11-12,19H,3-5,9-10,13-15H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: OUHOLSXXSDGKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.813886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67387563
• LogD (pH = 7.4): 2.3724954
• Log P: 3.7148943
• 摩尔折射率: 106.9025 cm^3
• 极化性: 40.46815 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6