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

• ChemBase编号: 434026
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4S/c1-3-10-23-14-18(16(2)21-23)13-22(15-19-20-9-11-24-19)12-17-7-5-4-6-8-17/h3-9,11,14H,1,10,12-13,15H2,2H3
• InChIKey: XKWUBTCRECJQGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6385584
• LogD (pH = 7.4): 3.361597
• Log P: 3.386028
• 摩尔折射率: 111.0189 cm^3
• 极化性: 38.192375 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8