1-methyl-3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 633234
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nnn(c1)CCC)NC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C16H19N7O2/c1-3-8-23-11-15(19-21-23)18-16(24)22(2)10-13-9-14(20-25-13)12-4-6-17-7-5-12/h4-7,9,11H,3,8,10H2,1-2H3,(H,18,24)
• InChIKey: BPKYPSICONFSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-methyl-3-(1-propyl-1,2,3-triazol-4-yl)-1-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-methyl-N'-(1-propyl-1H-1,2,3-triazol-4-yl)-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Log P: 1.6699578
• 摩尔折射率: 104.777 cm^3
• 极化性: 35.221462 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.865203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6651623
• LogD (pH = 7.4): 1.6697557

Provided by Chembridge

• Log P: -0.74
• LOG S: -2.37
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1