5-[1-(6-cyanopyridine-3-carbonyl)pyrrolidin-2-yl]-N-cyclopropylthiophene-2-carboxamide

• ChemBase编号: 794831
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C(c2sc(C(=O)NC3CC3)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC1c1ccc(s1)C(=O)NC1CC1
• InChI: InChI=1S/C19H18N4O2S/c20-10-14-4-3-12(11-21-14)19(25)23-9-1-2-15(23)16-7-8-17(26-16)18(24)22-13-5-6-13/h3-4,7-8,11,13,15H,1-2,5-6,9H2,(H,22,24)
• InChIKey: BKVIRGKNUUOXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-cyanopyridine-3-carbonyl)pyrrolidin-2-yl]-N-cyclopropylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(6-cyanopyridine-3-carbonyl)pyrrolidin-2-yl]-N-cyclopropylthiophene-2-carboxamide
• 别名: 5-{1-[(6-cyano-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-N-cyclopropyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0707512
• LogD (pH = 7.4): 2.0707517
• Log P: 2.0707517
• 摩尔折射率: 97.8066 cm^3
• 极化性: 36.68461 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.97
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4