1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 531171
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12n(nc(c1)CN(Cc1ccccc1)C)CCN(C(=O)CCn1ncnc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)CCn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-24(12-17-5-3-2-4-6-17)13-18-11-19-14-25(9-10-27(19)23-18)20(28)7-8-26-16-21-15-22-26/h2-6,11,15-16H,7-10,12-14H2,1H3
• InChIKey: AVCZPNHGJMGYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[benzyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-(2-{[benzyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N-methyl-1-phenyl-N-({5-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84292024
• LogD (pH = 7.4): 0.5566752
• Log P: 0.7181429
• 摩尔折射率: 130.5927 cm^3
• 极化性: 40.826332 Å^3
• 极化表面积: 72.08 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: 0
• Log P: 0.12
• LOG S: -3.38
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7