(3-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

• ChemBase编号: 620324
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: c1(c(nc(s1)C)C)c1cc(c2nn(cc2)CCCN(C)C)ccc1
• Canonical SMILES: CN(CCCn1ccc(n1)c1cccc(c1)c1sc(nc1C)C)C
• InChI: InChI=1S/C19H24N4S/c1-14-19(24-15(2)20-14)17-8-5-7-16(13-17)18-9-12-23(21-18)11-6-10-22(3)4/h5,7-9,12-13H,6,10-11H2,1-4H3
• InChIKey: MRGHAMWOMBBAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]pyrazol-1-yl}propyl)dimethylamine
• 别名: (3-{3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34794533
• LogD (pH = 7.4): 0.83130306
• Log P: 3.0699449
• 摩尔折射率: 111.771 cm^3
• 极化性: 41.050247 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: 3.96
• LOG S: -4.05
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6