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

• ChemBase编号: 650674
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n12c(=O)c(c[nH]c1ncn2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H15N5O3/c22-14(12-7-18-16-19-9-20-21(16)15(12)23)17-8-13-11-4-2-1-3-10(11)5-6-24-13/h1-4,7,9,13H,5-6,8H2,(H,17,22)(H,18,19,20)
• InChIKey: IRSGIXPTHLPVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.954002
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.79511833
• LogD (pH = 7.4): 0.79398495
• Log P: 0.7951356
• 摩尔折射率: 87.6501 cm^3
• 极化性: 31.963743 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.93
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3