{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 596180
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1sc(nc1C)CCC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1sc(nc1C)CCC)C
• InChI: InChI=1S/C16H24N4S/c1-5-7-16-18-13(4)15(21-16)10-17-9-14-11-20(8-6-2)19-12(14)3/h6,11,17H,2,5,7-10H2,1,3-4H3
• InChIKey: VGRWHARQRYLHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3474106
• LogD (pH = 7.4): 2.077572
• Log P: 2.7373195
• 摩尔折射率: 99.8288 cm^3
• 极化性: 33.951588 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 2.36
• LOG S: -2.42
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 8