N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 475721
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: CN(C(c1cccs1)CNC(=O)c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H19N5OS/c1-22(2)15(16-4-3-9-24-16)11-19-17(23)14-10-13(20-21-14)12-5-7-18-8-6-12/h3-10,15H,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: LJQVWGOTTUELQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.357671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6718752
• LogD (pH = 7.4): 1.0961596
• Log P: 1.6018281
• 摩尔折射率: 95.3971 cm^3
• 极化性: 37.16269 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.13
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6