[2-(1H-imidazol-1-yl)ethyl](methyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 603288
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(sc(cc1)CN(CCn1cncc1)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)CCn1cncc1
• InChI: InChI=1S/C14H17N5S/c1-18(8-9-19-7-6-15-11-19)10-12-2-3-14(20-12)13-4-5-16-17-13/h2-7,11H,8-10H2,1H3,(H,16,17)
• InChIKey: KCDPJUYYSIRBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.381217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0357277
• LogD (pH = 7.4): 0.9052429
• Log P: 2.0684166
• 摩尔折射率: 81.6668 cm^3
• 极化性: 31.972618 Å^3
• 极化表面积: 49.74 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: 1.79
• LOG S: -1.82
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6