{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 592327
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(CCc1c(ncs1)C)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(CCc1scnc1C)C
• InChI: InChI=1S/C19H24N4OS/c1-15-19(25-14-20-15)7-10-22(2)12-16-5-6-18(24-3)17(11-16)13-23-9-4-8-21-23/h4-6,8-9,11,14H,7,10,12-13H2,1-3H3
• InChIKey: DVCPBNCTYWXJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 极化性: 38.9405 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32486877
• LogD (pH = 7.4): 1.2954922
• Log P: 2.8450413
• 摩尔折射率: 113.6419 cm^3

Provided by Chembridge

• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.7