2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole

• ChemBase编号: 853326
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n3c(nn2)CCCC3)ccn1
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1Cc1nnc2n1CCCC2
• InChI: InChI=1S/C17H22N8/c1-2-7-24-15(4-1)20-21-16(24)12-23-9-6-19-17(23)14-10-13-11-18-5-3-8-25(13)22-14/h6,9-10,18H,1-5,7-8,11-12H2
• InChIKey: FOZNCDRDVRNSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazole
• 别名: 2-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0569775
• LogD (pH = 7.4): -1.4283824
• Log P: 0.020747552
• 摩尔折射率: 117.5087 cm^3
• 极化性: 36.08442 Å^3
• 极化表面积: 78.38 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: -1.21
• LOG S: -0.94
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 3