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

• ChemBase编号: 542201
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C17H22N8O/c26-17(19-11-16-22-21-15-6-2-4-9-25(15)16)14-12-24(23-20-14)10-7-13-5-1-3-8-18-13/h2,4,6,9,12-13,18H,1,3,5,7-8,10-11H2,(H,19,26)
• InChIKey: LSABTENUORXDGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.630539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5235288
• LogD (pH = 7.4): -3.1063826
• Log P: -0.4744242
• 摩尔折射率: 110.3577 cm^3
• 极化性: 36.266605 Å^3
• 极化表面积: 102.03 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: 0.08
• LOG S: -3.16
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 6