2-[4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 377756
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n(ncc1)C)C(NCc1ccc(OCC(=O)N2CCOCC2)cc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-3-18(19-8-9-22-23(19)2)21-14-16-4-6-17(7-5-16)27-15-20(25)24-10-12-26-13-11-24/h4-9,18,21H,3,10-15H2,1-2H3
• InChIKey: JCLDWLXKBDGCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[1-(2-methylpyrazol-3-yl)propyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 1-(1-methyl-1H-pyrazol-5-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3705791
• LogD (pH = 7.4): 0.34878808
• Log P: 1.2852474
• 摩尔折射率: 114.8802 cm^3
• 极化性: 40.280796 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.64
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8