1-(diethylamino)-3-[2-methoxy-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 345883
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1n(cc(c1)CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1cnn(c1)C)O)CC
• InChI: InChI=1S/C20H32N4O3/c1-5-24(6-2)14-18(25)15-27-19-8-7-16(9-20(19)26-4)10-21-11-17-12-22-23(3)13-17/h7-9,12-13,18,21,25H,5-6,10-11,14-15H2,1-4H3
• InChIKey: ZOFKLXLGVFWAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-4-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5225964
• LogD (pH = 7.4): -1.352119
• Log P: 1.4705107
• 摩尔折射率: 119.2272 cm^3
• 极化性: 41.925674 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.23
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8