N-[(5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 530511
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C19H26N4O3/c1-14(24)20-10-17-9-18-12-22(6-7-23(18)21-17)11-15-4-5-19(26-3)16(8-15)13-25-2/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,20,24)
• InChIKey: YFZPMKRDTNFRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[4-methoxy-3-(methoxymethyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.17695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89520717
• LogD (pH = 7.4): 0.42957225
• Log P: 0.55964434
• 摩尔折射率: 111.4505 cm^3
• 极化性: 38.43329 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7