N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 705627
• 分子式: C12H17N7OS
• 平均质量: 307.37468
• 单一同位素质量: 307.1215292
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCSc1nnnn1C
• InChI: InChI=1S/C12H17N7OS/c1-18-12(15-16-17-18)21-7-5-13-11(20)9-8-14-19-6-3-2-4-10(9)19/h8H,2-7H2,1H3,(H,13,20)
• InChIKey: GLGFMSOVXQWGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.708837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40247172
• LogD (pH = 7.4): 0.40250954
• Log P: 0.40251023
• 摩尔折射率: 105.4806 cm^3
• 极化性: 29.740093 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.98
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5