3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 655054
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(nn(c1C)C)NC(=O)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H23N7O/c1-12-18-15(21-22(12)2)20-16(24)19-14-5-9-23(10-6-14)11-13-3-7-17-8-4-13/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H2,19,20,21,24)
• InChIKey: GDEWCRZZANFYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.686279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3053467
• LogD (pH = 7.4): -0.5380647
• Log P: 0.1778847
• 摩尔折射率: 104.8654 cm^3
• 极化性: 34.519924 Å^3
• 极化表面积: 87.97 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -1.9
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4