[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 521178
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c1(ncc(s1)CN(Cc1c(nn(c1)CC)C)C)N1CCCC1
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1cnc(s1)N1CCCC1)C)C
• InChI: InChI=1S/C16H25N5S/c1-4-21-11-14(13(2)18-21)10-19(3)12-15-9-17-16(22-15)20-7-5-6-8-20/h9,11H,4-8,10,12H2,1-3H3
• InChIKey: GZHHVDFDHWJYGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8150918
• LogD (pH = 7.4): 2.3208578
• Log P: 2.5444775
• 摩尔折射率: 103.8922 cm^3
• 极化性: 34.687733 Å^3
• 极化表面积: 37.19 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: 1.31
• LOG S: -1.64
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6