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

• ChemBase编号: 643098
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(nn(c1)CC=C)C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(c1nc(sc1C)C)C)C)C
• InChI: InChI=1S/C16H24N4S/c1-7-8-20-10-15(11(2)18-20)9-19(6)12(3)16-13(4)21-14(5)17-16/h7,10,12H,1,8-9H2,2-6H3
• InChIKey: GKYPSKXQCWLLFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7614744
• LogD (pH = 7.4): 2.9246373
• Log P: 3.0075502
• 摩尔折射率: 100.548 cm^3
• 极化性: 33.953194 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: 2.68
• LOG S: -2.7
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6