1-[2-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 400729
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(cn(nc1)C)CN(Cc1c(OCC(CN2CCOCC2)O)c(OC)ccc1)CC
• Canonical SMILES: CCN(Cc1cccc(c1OCC(CN1CCOCC1)O)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C22H34N4O4/c1-4-25(14-18-12-23-24(2)13-18)15-19-6-5-7-21(28-3)22(19)30-17-20(27)16-26-8-10-29-11-9-26/h5-7,12-13,20,27H,4,8-11,14-17H2,1-3H3
• InChIKey: UQNJUOUTQYWCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.562772
• LogD (pH = 7.4): 0.972389
• Log P: 1.2782503
• 摩尔折射率: 128.8478 cm^3
• 极化性: 45.57956 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.31
• LOG S: -0.43
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 9