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

• ChemBase编号: 579171
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1[nH]cc(c1)CCN(Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(CCc1cn[nH]c1)C)O)CC
• InChI: InChI=1S/C21H34N4O3/c1-5-25(6-2)15-19(26)16-28-20-8-7-17(11-21(20)27-4)14-24(3)10-9-18-12-22-23-13-18/h7-8,11-13,19,26H,5-6,9-10,14-16H2,1-4H3,(H,22,23)
• InChIKey: KJHOSICZQKECAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063541
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4335485
• LogD (pH = 7.4): -1.3358812
• Log P: 2.018544
• 摩尔折射率: 114.0609 cm^3
• 极化性: 43.773014 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: 1.93
• LOG S: -1.47
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9