N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1,3-thiazol-4-yl)aniline

• ChemBase编号: 438977
• 分子式: C14H14N4S
• 平均质量: 270.35276
• 单一同位素质量: 270.09391747
• SMILES: n1[nH]c(cc1CNc1ccc(c2ncsc2)cc1)C
• Canonical SMILES: Cc1[nH]nc(c1)CNc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C14H14N4S/c1-10-6-13(18-17-10)7-15-12-4-2-11(3-5-12)14-8-19-9-16-14/h2-6,8-9,15H,7H2,1H3,(H,17,18)
• InChIKey: UJNBMIZBBLMIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1,3-thiazol-4-yl)aniline
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1,3-thiazol-4-yl)aniline
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1,3-thiazol-4-yl)aniline

理论计算性质

JChem

• Acid pKa: 14.484682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4469302
• LogD (pH = 7.4): 2.4475744
• Log P: 2.4475827
• 摩尔折射率: 79.1519 cm^3
• 极化性: 30.189156 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.16
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4