N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 714057
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O2/c23-18(17-21-20-16-7-3-4-9-22(16)17)19-12-13-8-10-24-15-6-2-1-5-14(15)11-13/h1-2,5-6,13H,3-4,7-12H2,(H,19,23)
• InChIKey: FWNKIUFZAWWZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5558977
• LogD (pH = 7.4): 1.5559671
• Log P: 1.5559695
• 摩尔折射率: 92.6868 cm^3
• 极化性: 34.352455 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3