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

• ChemBase编号: 503439
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1(nc(cc1C)C)CCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCn2nc(cc2C)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H36N4O3/c1-16(2)25(5)14-20(27)15-29-21-8-7-19(12-22(21)28-6)13-23-9-10-26-18(4)11-17(3)24-26/h7-8,11-12,16,20,23,27H,9-10,13-15H2,1-6H3
• InChIKey: JKSSORSUDSJNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3538485
• LogD (pH = 7.4): -1.3510175
• Log P: 1.9384571
• 摩尔折射率: 128.115 cm^3
• 极化性: 45.45325 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: 2.16
• LOG S: -3.26
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10