N-[2-(1H-imidazol-1-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 626714
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCn1cncc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCn1cncc1
• InChI: InChI=1S/C14H21N7O/c22-14(17-5-7-20-6-4-16-11-20)13-10-21(19-18-13)9-12-2-1-3-15-8-12/h4,6,10-12,15H,1-3,5,7-9H2,(H,17,22)
• InChIKey: NSNODQJRMWCGBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7291765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.229483
• LogD (pH = 7.4): -3.293395
• Log P: -0.6176184
• 摩尔折射率: 93.7376 cm^3
• 极化性: 31.006989 Å^3
• 极化表面积: 89.66 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: 2
• Log P: -1.09
• LOG S: -1.79
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6