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

• ChemBase编号: 602716
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: n12c(C(=O)NCCSc3n(c(nn3)C)CC)cccc1ccn2
• Canonical SMILES: CCn1c(SCCNC(=O)c2cccc3n2ncc3)nnc1C
• InChI: InChI=1S/C15H18N6OS/c1-3-20-11(2)18-19-15(20)23-10-9-16-14(22)13-6-4-5-12-7-8-17-21(12)13/h4-8H,3,9-10H2,1-2H3,(H,16,22)
• InChIKey: KBASSZPWEZHCNU-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}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97612274
• LogD (pH = 7.4): 0.9766237
• Log P: 0.97663015
• 摩尔折射率: 103.6119 cm^3
• 极化性: 34.451954 Å^3
• 极化表面积: 77.11 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: 1.62
• LOG S: -2.99
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6