N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 692485
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H23ClN4O/c1-23-10-4-2-3-5-16(23)18(24)20-11-14-12-21-22-17(14)13-6-8-15(19)9-7-13/h6-9,12,16H,2-5,10-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: OYSKRYDLOSKLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.264582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5611396
• LogD (pH = 7.4): 2.334088
• Log P: 3.2575548
• 摩尔折射率: 97.1489 cm^3
• 极化性: 38.52367 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4