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

• ChemBase编号: 563894
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2n([C@H]3c4c(CC3)cccc4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C19H21N5/c1-2-5-16-14(4-1)6-7-18(16)23-11-9-21-19(23)17-12-15-13-20-8-3-10-24(15)22-17/h1-2,4-5,9,11-12,18,20H,3,6-8,10,13H2/t18-/m1/s1
• InChIKey: MBGFHKMTUGVRMS-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-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): -0.5231305
• LogD (pH = 7.4): 1.1033368
• Log P: 2.5524147
• 摩尔折射率: 115.7578 cm^3
• 极化性: 36.550938 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: 1.01
• LOG S: -1.38
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2