3-[({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 468485
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(n[nH]c1CNCC1(CCNC1)O)c1ccncc1
• Canonical SMILES: OC1(CNCc2[nH]nc(n2)c2ccncc2)CNCC1
• InChI: InChI=1S/C13H18N6O/c20-13(3-6-15-8-13)9-16-7-11-17-12(19-18-11)10-1-4-14-5-2-10/h1-2,4-5,15-16,20H,3,6-9H2,(H,17,18,19)
• InChIKey: LXVAVROAKUDPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)methyl]pyrrolidin-3-ol
• 别名: 3-({[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.794323
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.8718243
• LogD (pH = 7.4): -3.1956658
• Log P: -2.6844666
• 摩尔折射率: 86.2216 cm^3
• 极化性: 29.625761 Å^3
• 极化表面积: 98.75 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: 6
• 质子供体: 4
• Log P: -1.06
• LOG S: -0.6
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 5