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

• ChemBase编号: 386785
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-20(23-17-6-7-17)9-8-18-14-19-15-25(12-13-26(19)24-18)21(28)22(10-11-22)16-4-2-1-3-5-16/h1-5,14,17H,6-13,15H2,(H,23,27)
• InChIKey: NMRXEHBXFGSEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(1-phenylcyclopropanecarbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[(1-phenylcyclopropyl)carbonyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6259706
• LogD (pH = 7.4): 1.6260179
• Log P: 1.6260185
• 摩尔折射率: 117.0939 cm^3
• 极化性: 40.897335 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6