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

• ChemBase编号: 399290
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC2)CCOc1cc(c(cc1)C)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-3-7-21(13-17(16)2)28-12-11-25-9-10-26-20(15-25)14-19(24-26)6-8-22(27)23-18-4-5-18/h3,7,13-14,18H,4-6,8-12,15H2,1-2H3,(H,23,27)
• InChIKey: XXWZLMYMQSFXIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.393358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.553404
• LogD (pH = 7.4): 2.5480568
• Log P: 2.600402
• 摩尔折射率: 121.4621 cm^3
• 极化性: 42.38493 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8