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

• ChemBase编号: 433415
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1([nH]nc(c1)CN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C)C1CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C23H36N4O3/c1-16(2)27(4)14-20(28)15-30-22-9-6-17(10-23(22)29-5)12-26(3)13-19-11-21(25-24-19)18-7-8-18/h6,9-11,16,18,20,28H,7-8,12-15H2,1-5H3,(H,24,25)
• InChIKey: CYPLWPFPWCERAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.775201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1300724
• LogD (pH = 7.4): 0.53821933
• Log P: 2.4944522
• 摩尔折射率: 120.797 cm^3
• 极化性: 46.723186 Å^3
• 极化表面积: 73.85 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: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.77
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10