2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-imidazole

• ChemBase编号: 363470
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c2n([C@@H]3c4c(CCC3)cccc4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C20H23N5/c1-2-7-17-15(5-1)6-3-8-19(17)24-12-10-22-20(24)18-13-16-14-21-9-4-11-25(16)23-18/h1-2,5,7,10,12-13,19,21H,3-4,6,8-9,11,14H2/t19-/m0/s1
• InChIKey: NEXYWBMXVGQOGO-IBGZPJMESA-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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazole
• 别名: 2-{1-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]-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): -0.078575686
• LogD (pH = 7.4): 1.5479052
• Log P: 2.9969833
• 摩尔折射率: 120.3588 cm^3
• 极化性: 38.39595 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.96
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2