5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 833148
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCC1(CC1)COc1ccccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-22-9-10-23-15(12-22)11-17(21-23)18(24)20-13-19(7-8-19)14-25-16-5-3-2-4-6-16/h2-6,11H,7-10,12-14H2,1H3,(H,20,24)
• InChIKey: HELISPUGKIXJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.054646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2747324
• LogD (pH = 7.4): 1.7518777
• Log P: 1.7631041
• 摩尔折射率: 107.3904 cm^3
• 极化性: 36.81296 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6