N-cyclopropyl-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 826671
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]c3c(c1)scc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cc2c([nH]1)ccs2)NC1CC1
• InChI: InChI=1S/C17H17N5O2S/c23-16(18-10-1-2-10)13-7-11-9-21(4-5-22(11)20-13)17(24)14-8-15-12(19-14)3-6-25-15/h3,6-8,10,19H,1-2,4-5,9H2,(H,18,23)
• InChIKey: LDEYFABAGIFFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.801988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.00307
• LogD (pH = 7.4): 1.0015831
• Log P: 1.00309
• 摩尔折射率: 105.0225 cm^3
• 极化性: 35.89023 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3