5-(1H-imidazol-2-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 415169
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(sc(c2ncc[nH]2)cc1)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: O=C(c1ccc(s1)c1[nH]ccn1)N(CCCn1cccn1)C
• InChI: InChI=1S/C15H17N5OS/c1-19(9-3-11-20-10-2-6-18-20)15(21)13-5-4-12(22-13)14-16-7-8-17-14/h2,4-8,10H,3,9,11H2,1H3,(H,16,17)
• InChIKey: KGJRUMVVZWOOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1H-imidazol-2-yl)-N-methyl-N-[3-(pyrazol-1-yl)propyl]thiophene-2-carboxamide
• 别名: 5-(1H-imidazol-2-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.7513685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0669627
• LogD (pH = 7.4): 1.3704133
• Log P: 1.3766665
• 摩尔折射率: 107.518 cm^3
• 极化性: 32.712658 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.7
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6