1-(diethylamino)-3-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 588349
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1n(c(c(c1)CNCc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C)C
• Canonical SMILES: CCN(CC(COc1cc(CNCc2cnn(c2C)C)ccc1OC)O)CC
• InChI: InChI=1S/C21H34N4O3/c1-6-25(7-2)14-19(26)15-28-21-10-17(8-9-20(21)27-5)11-22-12-18-13-23-24(4)16(18)3/h8-10,13,19,22,26H,6-7,11-12,14-15H2,1-5H3
• InChIKey: JJMUBQUDMGYZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[5-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.367243
• LogD (pH = 7.4): -1.2083961
• Log P: 1.6700721
• 摩尔折射率: 124.3769 cm^3
• 极化性: 43.688244 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: 0.99
• LOG S: -2.71
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8