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

• ChemBase编号: 318725
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1([nH]ncc1)CN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1ccn[nH]1)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)24(4)13-18(25)14-27-19-7-6-16(10-20(19)26-5)11-23(3)12-17-8-9-21-22-17/h6-10,15,18,25H,11-14H2,1-5H3,(H,21,22)
• InChIKey: LIZLCRBPSHBOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

Provided by Chembridge

• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.53

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 12.963777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2806253
• LogD (pH = 7.4): -0.35359916
• Log P: 1.7096509
• 摩尔折射率: 108.8536 cm^3
• 极化性: 42.00698 Å^3
• 极化表面积: 73.85 Å^2