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

• ChemBase编号: 825273
• 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)c1cnccc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H17N5OS/c1-23(12-15-4-5-18(25-15)16-6-8-20-21-16)11-14-9-17(22-24-14)13-3-2-7-19-10-13/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: OGYPLJRVRGTQNF-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-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[5-(1H-pyrazol-3-yl)-2-thienyl]-N-{[3-(3-pyridinyl)-5-isoxazolyl]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): 0.6897202
• LogD (pH = 7.4): 2.4368606
• Log P: 2.9859126
• 摩尔折射率: 98.2657 cm^3
• 极化性: 39.445644 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: 1.85
• LOG S: -2.33
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6