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

• ChemBase编号: 446420
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1noc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H23N5O3/c1-27-18-4-2-3-14(9-18)19-11-16(24-28-19)12-22-20(26)6-5-15-10-17-13-21-7-8-25(17)23-15/h2-4,9-11,21H,5-8,12-13H2,1H3,(H,22,26)
• InChIKey: JMRWAFNVPROYBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4513909
• LogD (pH = 7.4): 0.22242972
• Log P: 0.66094285
• 摩尔折射率: 115.3309 cm^3
• 极化性: 40.99715 Å^3
• 极化表面积: 94.21 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: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.85
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 7