N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 693181
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c2n(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnn2c1CCCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H18N4OS2/c1-20(10-12-11-24-16(19-12)15-6-4-8-23-15)17(22)13-9-18-21-7-3-2-5-14(13)21/h4,6,8-9,11H,2-3,5,7,10H2,1H3
• InChIKey: WHOKKABSBNTZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[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): 2.65881
• LogD (pH = 7.4): 2.658873
• Log P: 2.6588738
• 摩尔折射率: 117.6666 cm^3
• 极化性: 36.487286 Å^3
• 极化表面积: 51.02 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: 2.27
• LOG S: -3.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4