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

• ChemBase编号: 573532
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: n1(ncc(c1)CN(CCc1c(ncs1)C)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1C)CCc1scnc1C
• InChI: InChI=1S/C18H22N4S/c1-14-6-4-5-7-17(14)22-12-16(10-20-22)11-21(3)9-8-18-15(2)19-13-23-18/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: LTHMKBFFFMVLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.739161
• LogD (pH = 7.4): 2.511201
• Log P: 3.449619
• 摩尔折射率: 97.0656 cm^3
• 极化性: 37.109398 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6