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

• ChemBase编号: 835205
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c3n(nc2)cccc3)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1cnn2c1cccc2
• InChI: InChI=1S/C18H19N7/c1-2-7-25-17(4-1)14(11-21-25)13-23-9-6-20-18(23)16-10-15-12-19-5-3-8-24(15)22-16/h1-2,4,6-7,9-11,19H,3,5,8,12-13H2
• InChIKey: UAMSQUCXJBOINM-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-{pyrazolo[1,5-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-{pyrazolo[1,5-a]pyridin-3-ylmethyl}imidazole
• 别名: 2-[1-(pyrazolo[1,5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5421815
• LogD (pH = 7.4): 0.088931054
• Log P: 1.5381275
• 摩尔折射率: 128.0969 cm^3
• 极化性: 37.284668 Å^3
• 极化表面积: 64.97 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.95
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 3