3-(5-methylthiophen-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 690956
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N5OS2/c1-11-4-5-15(25-11)13-8-14(21-20-13)16(23)18-9-12-10-24-17(19-12)22-6-2-3-7-22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: XHUDVXDYMONZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.988238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3901403
• LogD (pH = 7.4): 3.3798637
• Log P: 3.390661
• 摩尔折射率: 101.0501 cm^3
• 极化性: 38.35635 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5