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

• ChemBase编号: 778180
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1c(csc1C)CN(Cc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N4S/c1-14-19-17(13-22-14)12-20(2)10-15-6-3-4-7-16(15)11-21-9-5-8-18-21/h3-9,13H,10-12H2,1-2H3
• InChIKey: QCOASUYCTLVEST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2400846
• LogD (pH = 7.4): 2.5352182
• Log P: 2.6547782
• 摩尔折射率: 101.8562 cm^3
• 极化性: 34.661407 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: 2.46
• LOG S: -2.57
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6