N-{1-[(5-methylthiophen-2-yl)methyl]azepan-3-yl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 653437
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c2n(nc1)cccc2)C(=O)NC1CN(Cc2sc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCCC(C1)NC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H24N4OS/c1-15-8-9-17(26-15)14-23-10-4-2-6-16(13-23)22-20(25)18-12-21-24-11-5-3-7-19(18)24/h3,5,7-9,11-12,16H,2,4,6,10,13-14H2,1H3,(H,22,25)
• InChIKey: AIQIGSIUZOMZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-methylthiophen-2-yl)methyl]azepan-3-yl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{1-[(5-methylthiophen-2-yl)methyl]azepan-3-yl}pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{1-[(5-methyl-2-thienyl)methyl]azepan-3-yl}pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83144623
• LogD (pH = 7.4): 2.5613635
• Log P: 3.7894924
• 摩尔折射率: 116.3431 cm^3
• 极化性: 40.481407 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4