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

• ChemBase编号: 324406
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(nc(cs1)C)C(N(Cc1cc(Cn2nccc2)ccc1)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H22N4S/c1-14-13-23-18(20-14)15(2)21(3)11-16-6-4-7-17(10-16)12-22-9-5-8-19-22/h4-10,13,15H,11-12H2,1-3H3
• InChIKey: CRHPQJSQGNIVHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3921322
• LogD (pH = 7.4): 2.9542704
• Log P: 3.2235425
• 摩尔折射率: 106.3501 cm^3
• 极化性: 36.50423 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: 3.54
• LOG S: -3.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6