N-cyclopropyl-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 647595
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn2c(c1)CN(Cc1c(cc3c(c1)CCC3)OC)CC2)C(=O)NC1CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H26N4O2/c1-27-20-10-15-4-2-3-14(15)9-16(20)12-24-7-8-25-18(13-24)11-19(23-25)21(26)22-17-5-6-17/h9-11,17H,2-8,12-13H2,1H3,(H,22,26)
• InChIKey: OIKUWJGJPHVYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3138864
• LogD (pH = 7.4): 2.586337
• Log P: 2.5911975
• 摩尔折射率: 116.1839 cm^3
• 极化性: 39.606873 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5