1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 381361
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H24N8O/c25-16(18-10-15-21-20-14-5-3-8-24(14)15)13-11-23(22-19-13)9-6-12-4-1-2-7-17-12/h11-12,17H,1-10H2,(H,18,25)
• InChIKey: DKNYXDBRUJQMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-2-yl)ethyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.612449
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8548152
• LogD (pH = 7.4): -3.4373503
• Log P: -0.8087341
• 摩尔折射率: 105.6668 cm^3
• 极化性: 34.788334 Å^3
• 极化表面积: 102.55 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: 2
• Log P: -1.34
• LOG S: -1.88
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6