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

• ChemBase编号: 592523
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCCCn1cccn1
• InChI: InChI=1S/C22H35N5O3/c1-25-11-13-26(14-12-25)17-20(28)18-30-22-15-19(5-6-21(22)29-2)16-23-7-3-9-27-10-4-8-24-27/h4-6,8,10,15,20,23,28H,3,7,9,11-14,16-18H2,1-2H3
• InChIKey: ULLRWFSDIHZTIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078754
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.997846
• LogD (pH = 7.4): -2.161014
• Log P: 0.74122196
• 摩尔折射率: 130.1219 cm^3
• 极化性: 46.411613 Å^3
• 极化表面积: 75.02 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: 8
• 质子供体: 2
• Log P: 0.1
• LOG S: -1.27
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 11