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

• ChemBase编号: 401780
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: n1n(cc(c1)CCNCc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCc1cnn(c1)C
• InChI: InChI=1S/C20H30N4O2S/c1-23-14-17(12-22-23)6-7-21-13-18-4-2-3-5-20(18)26-16-19(25)15-24-8-10-27-11-9-24/h2-5,12,14,19,21,25H,6-11,13,15-16H2,1H3
• InChIKey: FCOSMXADVILCBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.807256
• LogD (pH = 7.4): -0.6978786
• Log P: 1.5643861
• 摩尔折射率: 123.3819 cm^3
• 极化性: 43.507282 Å^3
• 极化表面积: 62.55 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10