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

• ChemBase编号: 779164
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-4-2-3-15(11-19)13-23-9-10-24-18(14-23)12-17(22-24)7-8-20(25)21-16-5-6-16/h2-4,11-12,16H,5-10,13-14H2,1H3,(H,21,25)
• InChIKey: DJYQKPCNBMFIET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030899083
• LogD (pH = 7.4): 1.3454144
• Log P: 1.4963115
• 摩尔折射率: 111.9033 cm^3
• 极化性: 38.85293 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.34
• LOG S: -3.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7