N-cyclopropyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 530079
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NC4CC4)cc3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cnn2c1cccc2)NC1CC1
• InChI: InChI=1S/C20H20N4O2S/c25-19(22-13-6-7-13)18-9-8-17(27-18)16-5-3-10-23(16)20(26)14-12-21-24-11-2-1-4-15(14)24/h1-2,4,8-9,11-13,16H,3,5-7,10H2,(H,22,25)
• InChIKey: YAVPKMDOYQTVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Log P: 2.5764148
• 摩尔折射率: 114.5338 cm^3
• 极化性: 39.339314 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.062376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.576404
• LogD (pH = 7.4): 2.5764146

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.84
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1