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

• ChemBase编号: 441235
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1c(cc([nH]1)C)CN(Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1n[nH]c(c1)C)C)O)CC
• InChI: InChI=1S/C21H34N4O3/c1-6-25(7-2)14-19(26)15-28-20-9-8-17(11-21(20)27-5)12-24(4)13-18-10-16(3)22-23-18/h8-11,19,26H,6-7,12-15H2,1-5H3,(H,22,23)
• InChIKey: STXGXRMDDJZQIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6325936
• LogD (pH = 7.4): 0.05786113
• Log P: 2.0109158
• 摩尔折射率: 113.9334 cm^3
• 极化性: 43.769684 Å^3
• 极化表面积: 73.85 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: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -1.76
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 8