3-[(7-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine

• ChemBase编号: 567484
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: n12c(nnc1CCN(Cc1nn3c(c1)CNCCC3)CC2)Cc1cnccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C20H26N8/c1-3-16(13-21-5-1)11-20-24-23-19-4-8-26(9-10-27(19)20)15-17-12-18-14-22-6-2-7-28(18)25-17/h1,3,5,12-13,22H,2,4,6-11,14-15H2
• InChIKey: PJBQXKYMWZDAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• IUPAC传统名: 3-[(7-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• 别名: 3-(3-pyridinylmethyl)-7-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.3226933
• LogD (pH = 7.4): -1.9867318
• Log P: -0.46162686
• 摩尔折射率: 120.7472 cm^3
• 极化性: 41.04848 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: 0.03
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 4