2-[2-methoxy-1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase编号: 655977
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2n(C(c3ncccc3)COC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COCC(n1ccnc1c1nn2c(c1)CNCCC2)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-25-13-17(15-5-2-3-7-20-15)23-10-8-21-18(23)16-11-14-12-19-6-4-9-24(14)22-16/h2-3,5,7-8,10-11,17,19H,4,6,9,12-13H2,1H3
• InChIKey: RIZZIZANSVUZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC传统名: 2-[2-methoxy-1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]pyridine
• 别名: 2-{1-[2-methoxy-1-(2-pyridinyl)ethyl]-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): -2.0703547
• LogD (pH = 7.4): -0.41249073
• Log P: 1.0369706
• 摩尔折射率: 116.2867 cm^3
• 极化性: 37.137676 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: 0.02
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 5