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

• ChemBase编号: 692187
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(nccc1)CCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCn2cccn2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C20H32N4O3/c1-16(2)23(3)14-18(25)15-27-19-7-6-17(12-20(19)26-4)13-21-9-11-24-10-5-8-22-24/h5-8,10,12,16,18,21,25H,9,11,13-15H2,1-4H3
• InChIKey: IXHJOKXVOWUYOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6839914
• LogD (pH = 7.4): -1.68394
• Log P: 1.6075256
• 摩尔折射率: 118.3738 cm^3
• 极化性: 41.929592 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: 1.62
• LOG S: -2.08
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10