N-(1H-pyrazol-3-yl)-5-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 643434
• 分子式: C17H19N7O2S
• 平均质量: 385.44346
• 单一同位素质量: 385.13209388
• SMILES: N1(C(=O)CCn2ncnc2)C(c2sc(C(=O)Nc3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1n[nH]cc1)CCn1cncn1
• InChI: InChI=1S/C17H19N7O2S/c25-16(6-9-23-11-18-10-20-23)24-8-1-2-12(24)13-3-4-14(27-13)17(26)21-15-5-7-19-22-15/h3-5,7,10-12H,1-2,6,8-9H2,(H2,19,21,22,26)
• InChIKey: LMGIVPRHUSOEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-pyrazol-3-yl)-5-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(1H-pyrazol-3-yl)-5-{1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-1H-pyrazol-3-yl-5-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.3219595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2956146
• LogD (pH = 7.4): 1.2958239
• Log P: 1.2958766
• 摩尔折射率: 114.5673 cm^3
• 极化性: 37.42393 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.33
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6