2-[(4-methylphenyl)sulfanyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 530569
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n12c(c(cn1)CNC(=O)C(Sc1ccc(cc1)C)C)cccc2
• Canonical SMILES: O=C(C(Sc1ccc(cc1)C)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C18H19N3OS/c1-13-6-8-16(9-7-13)23-14(2)18(22)19-11-15-12-20-21-10-4-3-5-17(15)21/h3-10,12,14H,11H2,1-2H3,(H,19,22)
• InChIKey: NOPDAAASFXHIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylphenyl)sulfanyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 2-[(4-methylphenyl)sulfanyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 2-[(4-methylphenyl)thio]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.102721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5213847
• LogD (pH = 7.4): 3.521441
• Log P: 3.5214417
• 摩尔折射率: 105.8356 cm^3
• 极化性: 36.9348 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.36
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5