methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 753547
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(sc(cc1)CN(Cc1ccc(n2nccc2)cc1)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N5S/c1-23(14-17-7-8-19(25-17)18-9-11-20-22-18)13-15-3-5-16(6-4-15)24-12-2-10-21-24/h2-12H,13-14H2,1H3,(H,20,22)
• InChIKey: YQLIZYKIMXAGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({[4-(pyrazol-1-yl)phenyl]methyl}){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-[4-(1H-pyrazol-1-yl)phenyl]-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0545411
• LogD (pH = 7.4): 2.796139
• Log P: 3.9717813
• 摩尔折射率: 102.7006 cm^3
• 极化性: 40.50691 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: 3.58
• LOG S: -3.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6