3-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1-[(3R)-piperidin-3-yl]urea

• ChemBase编号: 578031
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N[C@H]2CNCCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C16H22N6O/c1-2-14-20-15(22-21-14)11-5-3-6-12(9-11)18-16(23)19-13-7-4-8-17-10-13/h3,5-6,9,13,17H,2,4,7-8,10H2,1H3,(H2,18,19,23)(H,20,21,22)/t13-/m1/s1
• InChIKey: SMZJYFKOAYUIEY-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452251
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.204876
• LogD (pH = 7.4): -1.1227711
• Log P: 0.7214976
• 摩尔折射率: 101.7702 cm^3
• 极化性: 34.31352 Å^3
• 极化表面积: 94.73 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: 4
• 质子供体: 4
• Log P: 0.64
• LOG S: -2.04
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 4