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

• ChemBase编号: 336626
• 分子式: C12H13N7OS
• 平均质量: 303.34292
• 单一同位素质量: 303.09022907
• SMILES: n12c(C(=O)NCCSc3n(nnn3)C)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCCSc1nnnn1C
• InChI: InChI=1S/C12H13N7OS/c1-18-12(15-16-17-18)21-8-7-13-11(20)10-4-2-3-9-5-6-14-19(9)10/h2-6H,7-8H2,1H3,(H,13,20)
• InChIKey: UNKFQRMUHZAOIR-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}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6792555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7314139
• LogD (pH = 7.4): 0.73146826
• Log P: 0.731469
• 摩尔折射率: 103.8315 cm^3
• 极化性: 30.020172 Å^3
• 极化表面积: 90.0 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: 0.66
• LOG S: -1.98
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5