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

• ChemBase编号: 390875
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1n(cc(c1)CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1cnn(c1)CC
• InChI: InChI=1S/C21H34N4O3/c1-6-25-13-18(12-23-25)11-22-10-17-7-8-20(27-5)21(9-17)28-15-19(26)14-24(4)16(2)3/h7-9,12-13,16,19,22,26H,6,10-11,14-15H2,1-5H3
• InChIKey: NNRODNCWXLCWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[5-({[(1-ethylpyrazol-4-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[5-({[(1-ethyl-1H-pyrazol-4-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): -4.1076
• LogD (pH = 7.4): -0.9417875
• Log P: 1.8870858
• 摩尔折射率: 123.646 cm^3
• 极化性: 43.76688 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: 1.08
• LOG S: -2.65
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9