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

• ChemBase编号: 534226
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1n(c(cc1CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H34N4O3/c1-15(2)24(4)13-19(26)14-28-21-10-17(7-8-20(21)27-6)11-22-12-18-9-16(3)25(5)23-18/h7-10,15,19,22,26H,11-14H2,1-6H3
• InChIKey: MPFVMQTVYZDDAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.548566
• LogD (pH = 7.4): -0.44429493
• Log P: 1.811311
• 摩尔折射率: 123.5249 cm^3
• 极化性: 43.689 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.93
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9