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

• ChemBase编号: 520801
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H28N4O/c1-15-3-4-16(2)17(11-15)13-24-9-10-25-20(14-24)12-19(23-25)7-8-21(26)22-18-5-6-18/h3-4,11-12,18H,5-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: BQCVXWGZTPNTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4254675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0653963
• LogD (pH = 7.4): 2.5009518
• Log P: 2.6808257
• 摩尔折射率: 115.5225 cm^3
• 极化性: 39.865437 Å^3
• 极化表面积: 50.16 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: 1.35
• LOG S: -2.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6