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

• ChemBase编号: 376960
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: n1c(cc([nH]1)CCC)CN(Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC)C
• InChI: InChI=1S/C23H38N4O3/c1-7-8-19-12-20(25-24-19)14-26(4)13-18-9-10-22(29-6)23(11-18)30-16-21(28)15-27(5)17(2)3/h9-12,17,21,28H,7-8,13-16H2,1-6H3,(H,24,25)
• InChIKey: ZXCNWDMIPBCYRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5983187
• LogD (pH = 7.4): 1.0790893
• Log P: 3.037774
• 摩尔折射率: 122.7286 cm^3
• 极化性: 47.45302 Å^3
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -2.72
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9