N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 381134
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n12c(C(=O)NCC(c3c(ccs3)C)N(C)C)cccc1ccn2
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C17H20N4OS/c1-12-8-10-23-16(12)15(20(2)3)11-18-17(22)14-6-4-5-13-7-9-19-21(13)14/h4-10,15H,11H2,1-3H3,(H,18,22)
• InChIKey: BFNJTTQLBYOICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.664078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031167023
• LogD (pH = 7.4): 1.8041308
• Log P: 2.726688
• 摩尔折射率: 104.0635 cm^3
• 极化性: 35.680553 Å^3
• 极化表面积: 49.64 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: 2.35
• LOG S: -3.6
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5