1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azocane

• ChemBase编号: 740512
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-16-8-7-9-17(13-16)25-14-15-12-18(21-20-15)19(23)22-10-5-3-2-4-6-11-22/h7-9,12-13H,2-6,10-11,14H2,1H3,(H,20,21)
• InChIKey: GQUKVLRHNHQWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azocane
• IUPAC传统名: 1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azocane
• 别名: 1-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azocane

理论计算性质

Provided by Chembridge

• LOG S: -4.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.43

JChem

• 摩尔折射率: 97.0057 cm^3
• 极化性: 36.775864 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.0841255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0298955
• LogD (pH = 7.4): 3.0290318
• Log P: 3.0299077