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

• ChemBase编号: 492441
• 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)NCCCNc1cnccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C17H19N5OS/c1-12-5-6-16(24-12)14-10-15(22-21-14)17(23)20-9-3-8-19-13-4-2-7-18-11-13/h2,4-7,10-11,19H,3,8-9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: IVUNAECNXAJBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994952
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5352792
• LogD (pH = 7.4): 1.8275958
• Log P: 1.8446181
• 摩尔折射率: 97.2997 cm^3
• 极化性: 36.713657 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.01
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7