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

• ChemBase编号: 617047
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c22-17(16-20-19-15-7-3-4-9-21(15)16)18-11-14-13-6-2-1-5-12(13)8-10-23-14/h1-2,5-6,14H,3-4,7-11H2,(H,18,22)
• InChIKey: OGGJXYGVIKQSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-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: 12.775193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1415794
• LogD (pH = 7.4): 1.1416484
• Log P: 1.141651
• 摩尔折射率: 88.1509 cm^3
• 极化性: 32.451088 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: 1.41
• LOG S: -2.68
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3