2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](thiophen-2-ylmethyl)amino}ethan-1-ol

• ChemBase编号: 450183
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c1(n(nc(c1)C)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cc(nn1C)C)Cc1cccs1
• InChI: InChI=1S/C13H19N3OS/c1-11-8-12(15(2)14-11)9-16(5-6-17)10-13-4-3-7-18-13/h3-4,7-8,17H,5-6,9-10H2,1-2H3
• InChIKey: YXFQPZWTBKAAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](thiophen-2-ylmethyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(2,5-dimethylpyrazol-3-yl)methyl](thiophen-2-ylmethyl)amino}ethanol
• 别名: 2-[[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43024397
• LogD (pH = 7.4): 1.099518
• Log P: 1.3411264
• 摩尔折射率: 85.7679 cm^3
• 极化性: 28.416258 Å^3
• 极化表面积: 41.29 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: 1.44
• LOG S: -1.64
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6