1-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 373775
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H33N5O2/c1-23-8-10-26(11-9-23)16-20(27)17-28-21-6-4-18(5-7-21)13-24(2)14-19-12-22-25(3)15-19/h4-7,12,15,20,27H,8-11,13-14,16-17H2,1-3H3
• InChIKey: FBNRGLODUYGBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7346952
• LogD (pH = 7.4): -0.2289588
• Log P: 1.1447337
• 摩尔折射率: 124.6116 cm^3
• 极化性: 43.889412 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.52
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 9