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

• ChemBase编号: 426205
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-21(13-17-11-20-22(2)14-17)12-16-3-5-18(6-4-16)26-15-19(24)23-7-9-25-10-8-23/h3-6,11,14H,7-10,12-13,15H2,1-2H3
• InChIKey: NZKZYZBYQWQFGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4667753
• LogD (pH = 7.4): 0.26378548
• Log P: 0.8091969
• 摩尔折射率: 111.3546 cm^3
• 极化性: 38.44176 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7