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

• ChemBase编号: 362392
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c1(ncc(s1)CN(CCCc1c([nH]nc1C)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H27N5S/c1-13-16(14(2)20-19-13)7-6-8-21(3)12-15-11-18-17(23-15)22-9-4-5-10-22/h11H,4-10,12H2,1-3H3,(H,19,20)
• InChIKey: VXXMGGYRHBTZDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09229695
• LogD (pH = 7.4): 1.8405242
• Log P: 2.9967847
• 摩尔折射率: 98.4333 cm^3
• 极化性: 36.455482 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.49
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7