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

• ChemBase编号: 861535
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: n1n(cc(c1)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCc2cnn(c2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H30N4O3S/c1-23-13-17(12-22-23)11-21-10-16-3-4-19(20(9-16)26-2)27-15-18(25)14-24-5-7-28-8-6-24/h3-4,9,12-13,18,21,25H,5-8,10-11,14-15H2,1-2H3
• InChIKey: IBKLHRFDDRNLBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7732718
• LogD (pH = 7.4): -0.34688014
• Log P: 1.1180537
• 摩尔折射率: 125.0901 cm^3
• 极化性: 44.2627 Å^3
• 极化表面积: 71.78 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: 2
• Log P: 0.44
• LOG S: -2.71
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9