N-[2-(1H-imidazol-1-yl)ethyl]-5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 685146
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: N1(C(=O)c2n[nH]cc2)C(c2sc(C(=O)NCCn3cncc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1n[nH]cc1)NCCn1cncc1
• InChI: InChI=1S/C18H20N6O2S/c25-17(20-8-11-23-10-7-19-12-23)16-4-3-15(27-16)14-2-1-9-24(14)18(26)13-5-6-21-22-13/h3-7,10,12,14H,1-2,8-9,11H2,(H,20,25)(H,21,22)
• InChIKey: IKUSNZMJMIQIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-5-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-5-[1-(1H-pyrazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Log P: 1.1778743
• 摩尔折射率: 102.6586 cm^3
• 极化性: 37.893295 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.275878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6461426
• LogD (pH = 7.4): 1.1099145

Provided by Chembridge

• Log P: 0.67
• LOG S: -2.58
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2