1-[2-methoxy-5-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 441356
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: n1c(cc([nH]1)C)CN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H35N5O3/c1-17-11-19(24-23-17)14-26(3)13-18-5-6-21(29-4)22(12-18)30-16-20(28)15-27-9-7-25(2)8-10-27/h5-6,11-12,20,28H,7-10,13-16H2,1-4H3,(H,23,24)
• InChIKey: ZCCPHYLCWJZONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935054
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7441516
• LogD (pH = 7.4): 0.25682962
• Log P: 1.1444196
• 摩尔折射率: 120.4863 cm^3
• 极化性: 46.41028 Å^3
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.1
• LOG S: -0.8
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 9