N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 580928
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C15H16N4OS/c1-11-14(21-10-16-11)6-8-18(2)15(20)12-9-17-19-7-4-3-5-13(12)19/h3-5,7,9-10H,6,8H2,1-2H3
• InChIKey: LPEDHBAIBBUUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7365737
• LogD (pH = 7.4): 1.7369078
• Log P: 1.7369121
• 摩尔折射率: 93.9117 cm^3
• 极化性: 31.447956 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.05
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4