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

• ChemBase编号: 510621
• 分子式: C24H39N5O3
• 平均质量: 445.59816
• 单一同位素质量: 445.30529013
• SMILES: n1(nc(cc1C)C)CCNCc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCn1nc(cc1C)C)O
• InChI: InChI=1S/C24H39N5O3/c1-5-27-10-12-28(13-11-27)17-22(30)18-32-23-7-6-21(15-24(23)31-4)16-25-8-9-29-20(3)14-19(2)26-29/h6-7,14-15,22,25,30H,5,8-13,16-18H2,1-4H3
• InChIKey: MHKNYXAOFJRAOJ-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-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3374248
• LogD (pH = 7.4): -1.0148762
• Log P: 1.3690016
• 摩尔折射率: 139.7463 cm^3
• 极化性: 49.935093 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: 0.95
• LOG S: -2.37
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 10