3-phenyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 574679
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n12c(nnc1CCN(Cc1nn3c(c1)CNCC3)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N7/c1-2-4-15(5-3-1)19-22-21-18-6-8-24(10-11-25(18)19)14-16-12-17-13-20-7-9-26(17)23-16/h1-5,12,20H,6-11,13-14H2
• InChIKey: HHKSUPSVYRKBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-phenyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1455865
• LogD (pH = 7.4): 0.06515317
• Log P: 0.7634515
• 摩尔折射率: 123.9777 cm^3
• 极化性: 39.016407 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.35
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3