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

• ChemBase编号: 751005
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4OS2/c1-20(16(21)13-7-12(18-19-13)10-4-5-10)8-11-9-23-15(17-11)14-3-2-6-22-14/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19)
• InChIKey: WWHHJZQCQGDWDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.684826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6731029
• LogD (pH = 7.4): 2.6710513
• Log P: 2.673246
• 摩尔折射率: 101.7757 cm^3
• 极化性: 34.731438 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5