2-methyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase编号: 443666
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n12c(cc(n1)C)CN(Cc1nn3c(c1)CNCCC3)CC2
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22N6/c1-12-7-15-11-19(5-6-21(15)17-12)10-13-8-14-9-16-3-2-4-20(14)18-13/h7-8,16H,2-6,9-11H2,1H3
• InChIKey: QVTZURBNPPZVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC传统名: 2-methyl-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine
• 别名: 2-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.021986
• LogD (pH = 7.4): -1.4769331
• Log P: -0.1770612
• 摩尔折射率: 105.0198 cm^3
• 极化性: 31.457554 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -0.86
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 2