1-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 731305
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CCn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H25N5/c1-2-5-15(6-3-1)7-11-22-12-9-20-18(22)17-13-16-14-19-8-4-10-23(16)21-17/h5,9,12-13,19H,1-4,6-8,10-11,14H2
• InChIKey: RIKUTZILGOJSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(1-cyclohexen-1-yl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7279145
• LogD (pH = 7.4): 0.90967923
• Log P: 2.359036
• 摩尔折射率: 114.8374 cm^3
• 极化性: 35.999958 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.92
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4