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

• ChemBase编号: 318392
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: n1(nccc1)c1ccc(cc1)CNCc1c(cc(cc1)OC)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H32N4O3/c1-31-24-10-7-21(25(15-24)32-19-23(30)18-28-12-2-3-13-28)17-26-16-20-5-8-22(9-6-20)29-14-4-11-27-29/h4-11,14-15,23,26,30H,2-3,12-13,16-19H2,1H3
• InChIKey: XKBHMMOGXJBETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0922494
• LogD (pH = 7.4): 0.23540954
• Log P: 2.8206508
• 摩尔折射率: 126.7293 cm^3
• 极化性: 49.71213 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.55
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10