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

• ChemBase编号: 446280
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCCn2cccn2)ccc1OC)O)CC
• InChI: InChI=1S/C21H34N4O3/c1-4-24(5-2)16-19(26)17-28-21-14-18(8-9-20(21)27-3)15-22-10-6-12-25-13-7-11-23-25/h7-9,11,13-14,19,22,26H,4-6,10,12,15-17H2,1-3H3
• InChIKey: JZABPUDHZRQFSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.88027
• LogD (pH = 7.4): -2.3588283
• Log P: 1.6077182
• 摩尔折射率: 123.569 cm^3
• 极化性: 43.771023 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.41
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10