({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 661322
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c1(cc(sc1)CN(Cc1n[nH]cc1)C)CN(C)C
• Canonical SMILES: CN(Cc1cc[nH]n1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C13H20N4S/c1-16(2)7-11-6-13(18-10-11)9-17(3)8-12-4-5-14-15-12/h4-6,10H,7-9H2,1-3H3,(H,14,15)
• InChIKey: ZBBURSXCILOFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl(1H-pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.190955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0874867
• LogD (pH = 7.4): 0.84026176
• Log P: 1.8790498
• 摩尔折射率: 77.8111 cm^3
• 极化性: 29.474167 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.39
• LOG S: -1.31
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6