N-cyclopropyl-3-[5-(3-methanesulfonylpropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 615946
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)CCS(=O)(=O)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-25(23,24)9-6-16(22)19-7-8-20-14(11-19)10-13(18-20)4-5-15(21)17-12-2-3-12/h10,12H,2-9,11H2,1H3,(H,17,21)
• InChIKey: KMBJSKPIKDYECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(3-methanesulfonylpropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(3-methanesulfonylpropanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[3-(methylsulfonyl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.183015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0540845
• LogD (pH = 7.4): -2.0540373
• Log P: -2.0540366
• 摩尔折射率: 103.689 cm^3
• 极化性: 36.31695 Å^3
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.38
• LOG S: -1.16
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 7