methyl 3-[1-(2-methoxyphenyl)-1H-pyrazole-4-amido]azepane-1-carboxylate

• ChemBase编号: 375681
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(ncc(c1)C(=O)NC1CN(C(=O)OC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H24N4O4/c1-26-17-9-4-3-8-16(17)23-12-14(11-20-23)18(24)21-15-7-5-6-10-22(13-15)19(25)27-2/h3-4,8-9,11-12,15H,5-7,10,13H2,1-2H3,(H,21,24)
• InChIKey: IQJHIRXWCBLJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(2-methoxyphenyl)-1H-pyrazole-4-amido]azepane-1-carboxylate
• IUPAC传统名: methyl 3-[1-(2-methoxyphenyl)pyrazole-4-amido]azepane-1-carboxylate
• 别名: methyl 3-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}amino)azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.39802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7506675
• LogD (pH = 7.4): 1.7506722
• Log P: 1.7506726
• 摩尔折射率: 100.5841 cm^3
• 极化性: 38.69881 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5