1-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 668134
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1n(c(c(c1)CNCc1cc(OCC(CN2CCOCC2)O)ccc1)C)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1cnn(c1C)C
• InChI: InChI=1S/C20H30N4O3/c1-16-18(13-22-23(16)2)12-21-11-17-4-3-5-20(10-17)27-15-19(25)14-24-6-8-26-9-7-24/h3-5,10,13,19,21,25H,6-9,11-12,14-15H2,1-2H3
• InChIKey: GWVJXFJZFCDZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[3-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0275257
• LogD (pH = 7.4): -0.25987262
• Log P: 0.895627
• 摩尔折射率: 117.491 cm^3
• 极化性: 41.13518 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.02
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9