3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 768415
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c([nH]nc1CNC(=O)Nc1c(OC2CCN(CC2)C)cccc1)N
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H23N7O2/c1-23-8-6-11(7-9-23)25-13-5-3-2-4-12(13)19-16(24)18-10-14-20-15(17)22-21-14/h2-5,11H,6-10H2,1H3,(H2,18,19,24)(H3,17,20,21,22)
• InChIKey: RLPXYWBQJDVCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-N'-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 8.134405
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.062273
• LogD (pH = 7.4): -0.31119776
• Log P: 0.09773043
• 摩尔折射率: 97.5672 cm^3
• 极化性: 35.559975 Å^3
• 极化表面积: 121.19 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: 4
• Log P: 0.32
• LOG S: -3.3
• 极化表面积: 121.19 Å^2
• 可自由旋转的化学键: 5