N-methyl-5-[1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 654325
• 分子式: C13H15N5O2S
• 平均质量: 305.3555
• 单一同位素质量: 305.09464575
• SMILES: N1(C(=O)c2[nH]nnc2)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H15N5O2S/c1-14-12(19)11-5-4-10(21-11)9-3-2-6-18(9)13(20)8-7-15-17-16-8/h4-5,7,9H,2-3,6H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: XCHSJFSALCVINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-[1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-methyl-5-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 6.122652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33387697
• LogD (pH = 7.4): -0.710221
• Log P: 0.42422232
• 摩尔折射率: 79.3246 cm^3
• 极化性: 28.817493 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.83
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3