1-(piperidin-3-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 637015
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCNc1cccnc1
• InChI: InChI=1S/C16H23N7O/c24-16(20-8-7-19-14-4-2-6-18-10-14)15-12-23(22-21-15)11-13-3-1-5-17-9-13/h2,4,6,10,12-13,17,19H,1,3,5,7-9,11H2,(H,20,24)
• InChIKey: OUMRYEABMIWAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-N-[2-(pyridin-3-ylamino)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(piperidin-3-ylmethyl)-N-[2-(pyridin-3-ylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732922
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8243198
• LogD (pH = 7.4): -3.0814996
• Log P: -0.4671644
• 摩尔折射率: 103.923 cm^3
• 极化性: 34.41524 Å^3
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 7