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

• ChemBase编号: 337254
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: n1n(cc(c1)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H32N4O3S/c1-3-25-14-18(13-23-25)12-22-11-17-4-5-20(21(10-17)27-2)28-16-19(26)15-24-6-8-29-9-7-24/h4-5,10,13-14,19,22,26H,3,6-9,11-12,15-16H2,1-2H3
• InChIKey: RHIFZISYZWLNNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4149046
• LogD (pH = 7.4): 0.011842365
• Log P: 1.4748616
• 摩尔折射率: 129.8387 cm^3
• 极化性: 46.102688 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.06
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9