N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 396043
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)C(c1nccs1)C
• InChI: InChI=1S/C15H17N5OS/c1-10(14-16-6-8-22-14)20(3)15(21)12-9-11(17-18-12)13-5-4-7-19(13)2/h4-10H,1-3H3,(H,17,18)
• InChIKey: IKMXXGDIFSPJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(1-methylpyrrol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3411255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7770182
• LogD (pH = 7.4): 1.772431
• Log P: 1.777257
• 摩尔折射率: 86.4338 cm^3
• 极化性: 33.285866 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.86
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4