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

• ChemBase编号: 842674
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n1(c(c(cn1)C(NCc1sc(nc1)N1CCCC1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H25N5S/c1-15(19-14-23-25(16(19)2)17-8-4-3-5-9-17)21-12-18-13-22-20(26-18)24-10-6-7-11-24/h3-5,8-9,13-15,21H,6-7,10-12H2,1-2H3
• InChIKey: VSMMWEHIYSLMIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.664996
• LogD (pH = 7.4): 3.3804417
• Log P: 3.9473462
• 摩尔折射率: 108.2842 cm^3
• 极化性: 41.354553 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.5
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6