5-(1-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-N-(2-methoxyethyl)thiophene-2-carboxamide

• ChemBase编号: 680911
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCCOC)cc3)CCC2)[nH]nc2c1CCC2
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1[nH]nc2c1CCC2
• InChI: InChI=1S/C19H24N4O3S/c1-26-11-9-20-18(24)16-8-7-15(27-16)14-6-3-10-23(14)19(25)17-12-4-2-5-13(12)21-22-17/h7-8,14H,2-6,9-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: XTNWMOFXSYFWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-N-(2-methoxyethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-[1-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.2788515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6396235
• LogD (pH = 7.4): 1.6396669
• Log P: 1.6397241
• 摩尔折射率: 104.4685 cm^3
• 极化性: 38.654987 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.79
• LOG S: -3.56
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6