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

• ChemBase编号: 789879
• 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(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCCn1cccn1
• InChI: InChI=1S/C21H34N4O3/c1-17(2)24(3)15-19(26)16-28-21-13-18(7-8-20(21)27-4)14-22-9-5-11-25-12-6-10-23-25/h6-8,10,12-13,17,19,22,26H,5,9,11,14-16H2,1-4H3
• InChIKey: IHASUCBLXBTXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.823398
• LogD (pH = 7.4): -2.306921
• Log P: 1.6674854
• 摩尔折射率: 123.2392 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: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.47
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11