methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 851128
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: n1c(cc(o1)CN(Cc1sc(c2n[nH]cc2)cc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H17N5OS/c1-23(12-14-5-6-18(25-14)16-7-9-20-21-16)11-13-10-17(22-24-13)15-4-2-3-8-19-15/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: KUTYDXJDYDBBRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.113068
• LogD (pH = 7.4): 2.8394628
• Log P: 3.371763
• 摩尔折射率: 97.8937 cm^3
• 极化性: 39.452026 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.28
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6