N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 542203
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H20N4O2/c22-17(13-9-12-5-1-2-6-14(12)23-11-13)18-10-16-20-19-15-7-3-4-8-21(15)16/h1-2,5-6,13H,3-4,7-11H2,(H,18,22)
• InChIKey: JVJAMEYXTYUUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.091131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8320648
• LogD (pH = 7.4): 0.83244187
• Log P: 0.83244747
• 摩尔折射率: 87.1809 cm^3
• 极化性: 32.713894 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: 0.94
• LOG S: -2.28
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3