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

• ChemBase编号: 544335
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H32N4O3S/c1-23(13-18-11-22-24(2)14-18)12-17-4-5-20(21(10-17)27-3)28-16-19(26)15-25-6-8-29-9-7-25/h4-5,10-11,14,19,26H,6-9,12-13,15-16H2,1-3H3
• InChIKey: POISODKGWGPARE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7907968
• LogD (pH = 7.4): 0.59557796
• Log P: 1.5011016
• 摩尔折射率: 130.3848 cm^3
• 极化性: 46.102787 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.12
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9