3-(4-methyl-1,3-thiazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 828443
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n12c(c(cn1)CNC(=O)CCc1c(ncs1)C)cccc2
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C15H16N4OS/c1-11-14(21-10-17-11)5-6-15(20)16-8-12-9-18-19-7-3-2-4-13(12)19/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,20)
• InChIKey: RGJGOZPBXDQHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.914889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6489185
• LogD (pH = 7.4): 1.6493039
• Log P: 1.6493089
• 摩尔折射率: 92.956 cm^3
• 极化性: 31.650007 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.25
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5