3-({[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 663101
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: [nH]1c(=O)[nH]nc1CNCc1ccc(OC23CN(CC2)CCC3)cc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CNCc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C17H23N5O2/c23-16-19-15(20-21-16)11-18-10-13-2-4-14(5-3-13)24-17-6-1-8-22(12-17)9-7-17/h2-5,18H,1,6-12H2,(H2,19,20,21,23)
• InChIKey: XKXSWWVVLWUXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({[(4-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)methyl]amino}methyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-({[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.450642
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1805325
• LogD (pH = 7.4): -1.538888
• Log P: -0.41522676
• 摩尔折射率: 90.392 cm^3
• 极化性: 35.20504 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 86.04 Å^2
• 可自由旋转的化学键: 6