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

• ChemBase编号: 732064
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2cc(Cn3ncnc3)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H22N8O/c28-19(24-16-4-1-3-15(9-16)11-27-14-21-13-23-27)25-17-5-2-8-26(12-17)18-10-20-6-7-22-18/h1,3-4,6-7,9-10,13-14,17H,2,5,8,11-12H2,(H2,24,25,28)
• InChIKey: QTGQLLYEISMRBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1010097
• LogD (pH = 7.4): 1.1013377
• Log P: 1.1013422
• 摩尔折射率: 118.913 cm^3
• 极化性: 39.227203 Å^3
• 极化表面积: 100.86 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: 0.58
• LOG S: -2.45
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5