3-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 607908
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(ncnc1)c1ccc(NC(=O)NCC2CN(c3ncccc3)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncn1)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c28-20(25-17-6-8-18(9-7-17)27-15-21-14-24-27)23-12-16-4-3-11-26(13-16)19-5-1-2-10-22-19/h1-2,5-10,14-16H,3-4,11-13H2,(H2,23,25,28)
• InChIKey: LSQGZPGWVOHFIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.682047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.414384
• LogD (pH = 7.4): 2.2531378
• Log P: 2.2972546
• 摩尔折射率: 110.8556 cm^3
• 极化性: 40.84996 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5