4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(thiophen-2-ylformamido)pentanamide

• ChemBase编号: 690406
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(NC(=O)c1sccc1)CC(C)C
• Canonical SMILES: CC(CC(C(=O)NCc1nn2c(c1)CNCC2)NC(=O)c1cccs1)C
• InChI: InChI=1S/C18H25N5O2S/c1-12(2)8-15(21-18(25)16-4-3-7-26-16)17(24)20-10-13-9-14-11-19-5-6-23(14)22-13/h3-4,7,9,12,15,19H,5-6,8,10-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: DLQYAUXBNVGEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(thiophen-2-ylformamido)pentanamide
• IUPAC传统名: 4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(thiophen-2-ylformamido)pentanamide
• 别名: N~1~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-N~2~-(2-thienylcarbonyl)leucinamide

理论计算性质

JChem

• Acid pKa: 13.212431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.87627196
• LogD (pH = 7.4): 0.79205465
• Log P: 1.2186648
• 摩尔折射率: 112.0443 cm^3
• 极化性: 38.61068 Å^3
• 极化表面积: 88.05 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: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7