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

• ChemBase编号: 666929
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(ncn(n1)CC)NC(=O)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H23N7O/c1-2-23-12-18-15(21-23)20-16(24)19-14-5-9-22(10-6-14)11-13-3-7-17-8-4-13/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3,(H2,19,20,21,24)
• InChIKey: CUEZBFKMPLVUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
• 别名: N-(1-ethyl-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: 11.678187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0716033
• LogD (pH = 7.4): -0.3043219
• Log P: 0.41162792
• 摩尔折射率: 105.1733 cm^3
• 极化性: 34.59715 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -0.81
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5