{4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]morpholin-2-yl}methanamine

• ChemBase编号: 483880
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2CC(OCC2)CN)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C16H20N4O3/c1-22-12-4-2-3-11(7-12)15-14(9-18-19-15)16(21)20-5-6-23-13(8-17)10-20/h2-4,7,9,13H,5-6,8,10,17H2,1H3,(H,18,19)
• InChIKey: GLBXWIHYQMTWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]morpholin-2-yl}methanamine
• 别名: 1-(4-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}morpholin-2-yl)methanamine

理论计算性质

JChem

• Acid pKa: 10.6087055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4211357
• LogD (pH = 7.4): -1.140411
• Log P: 0.35262117
• 摩尔折射率: 86.5391 cm^3
• 极化性: 34.14061 Å^3
• 极化表面积: 93.47 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: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.05
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 4