N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(morpholin-4-yl)aniline

• ChemBase编号: 476584
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1[nH]c(cc1C)CNc1ccc(N2CCOCC2)cc1
• Canonical SMILES: Cc1cc([nH]n1)CNc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C15H20N4O/c1-12-10-14(18-17-12)11-16-13-2-4-15(5-3-13)19-6-8-20-9-7-19/h2-5,10,16H,6-9,11H2,1H3,(H,17,18)
• InChIKey: KQESBCZXGBOOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(morpholin-4-yl)aniline
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-(morpholin-4-yl)aniline
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(4-morpholinyl)aniline

理论计算性质

JChem

• Acid pKa: 14.606599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2776707
• LogD (pH = 7.4): 1.4135588
• Log P: 1.4155958
• 摩尔折射率: 82.5239 cm^3
• 极化性: 29.937515 Å^3
• 极化表面积: 53.18 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: 2
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.28
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 4