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

• ChemBase编号: 755392
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: n1n(ccc1)CCCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2cccn2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H32N4O3S/c1-27-21-14-18(15-22-6-2-8-25-9-3-7-23-25)4-5-20(21)28-17-19(26)16-24-10-12-29-13-11-24/h3-5,7,9,14,19,22,26H,2,6,8,10-13,15-17H2,1H3
• InChIKey: IVVMGUDHSZOIQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.130935
• LogD (pH = 7.4): -1.3533392
• Log P: 1.2552612
• 摩尔折射率: 129.4319 cm^3
• 极化性: 46.106808 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.88
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11