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

• ChemBase编号: 852285
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1scc2c1OCCO2)NC1CC1
• InChI: InChI=1S/C17H18N4O4S/c22-16(18-10-1-2-10)12-7-11-8-20(3-4-21(11)19-12)17(23)15-14-13(9-26-15)24-5-6-25-14/h7,9-10H,1-6,8H2,(H,18,22)
• InChIKey: WCCKNLCJXAQXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5237918
• LogD (pH = 7.4): 0.5237926
• Log P: 0.52379274
• 摩尔折射率: 105.0159 cm^3
• 极化性: 35.144234 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3