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

• ChemBase编号: 711800
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cnn3c2CCCC3)nnc1C
• InChI: InChI=1S/C15H22N6OS/c1-3-20-11(2)18-19-15(20)23-9-7-16-14(22)12-10-17-21-8-5-4-6-13(12)21/h10H,3-9H2,1-2H3,(H,16,22)
• InChIKey: AMNFTNOHINYANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64718056
• LogD (pH = 7.4): 0.647665
• Log P: 0.6476714
• 摩尔折射率: 105.261 cm^3
• 极化性: 34.149387 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6