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

• ChemBase编号: 580531
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(n[nH]c1CCNCC1(CCNC1)O)c1cnccc1
• Canonical SMILES: OC1(CNCCc2[nH]nc(n2)c2cccnc2)CNCC1
• InChI: InChI=1S/C14H20N6O/c21-14(4-7-17-10-14)9-16-6-3-12-18-13(20-19-12)11-2-1-5-15-8-11/h1-2,5,8,16-17,21H,3-4,6-7,9-10H2,(H,18,19,20)
• InChIKey: WCZJPMADNUIFPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485622
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.402758
• LogD (pH = 7.4): -4.265667
• Log P: -1.946862
• 摩尔折射率: 90.921 cm^3
• 极化性: 31.389816 Å^3
• 极化表面积: 98.75 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: 6
• 质子供体: 4
• Log P: -0.88
• LOG S: -0.85
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6