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

• ChemBase编号: 766947
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: n1n(cc(c1)CCN(Cc1c(OCC(CN2CCSCC2)O)cccc1)C)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-23(8-7-18-13-22-24(2)14-18)15-19-5-3-4-6-21(19)27-17-20(26)16-25-9-11-28-12-10-25/h3-6,13-14,20,26H,7-12,15-17H2,1-2H3
• InChIKey: GYQNYYFVJDDHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-({methyl[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: 14.078962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1956003
• LogD (pH = 7.4): 0.29060107
• Log P: 1.9474341
• 摩尔折射率: 128.6766 cm^3
• 极化性: 45.349342 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 1.88
• LOG S: -2.75
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10