N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 849972
• 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)c1sc(cc1)C)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H19N5OS/c1-11-4-3-7-18-16(11)19-8-9-20-17(23)14-10-13(21-22-14)15-6-5-12(2)24-15/h3-7,10H,8-9H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: HZWPBAPPACNQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.999193
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6395485
• LogD (pH = 7.4): 2.7114062
• Log P: 2.801561
• 摩尔折射率: 97.789 cm^3
• 极化性: 36.637234 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6