1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 513888
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: n1nc([nH]c1CCNCc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H29N5O2S/c1-15-21-19(23-22-15)6-7-20-12-16-4-2-3-5-18(16)26-14-17(25)13-24-8-10-27-11-9-24/h2-5,17,20,25H,6-14H2,1H3,(H,21,22,23)
• InChIKey: BOSFATXOCHTDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 11.538193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0908923
• LogD (pH = 7.4): -1.8471308
• Log P: 0.20218708
• 摩尔折射率: 111.3616 cm^3
• 极化性: 42.64049 Å^3
• 极化表面积: 86.3 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: 3
• Log P: 0.38
• LOG S: -2.68
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 10