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

• ChemBase编号: 541820
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(CC2)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-22(23-19-8-4-5-9-19)11-10-20-16-21-17-25(14-15-26(21)24-20)13-12-18-6-2-1-3-7-18/h1-3,6-7,16,19H,4-5,8-15,17H2,(H,23,27)
• InChIKey: SVRNIIWYDANFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(2-phenylethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(2-phenylethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.5200205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62937856
• LogD (pH = 7.4): 2.340839
• Log P: 2.8317814
• 摩尔折射率: 119.3971 cm^3
• 极化性: 41.789978 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7