[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 684522
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1cscc1)C)C
• Canonical SMILES: CN(Cc1ccsc1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N3S/c1-11-14(12(2)16-15-11)5-4-7-17(3)9-13-6-8-18-10-13/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,16)
• InChIKey: RAHCCCIEUJKJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(3-thienylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4159215
• LogD (pH = 7.4): 1.1802921
• Log P: 2.787903
• 摩尔折射率: 79.1037 cm^3
• 极化性: 29.55521 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -2.97
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6