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

• ChemBase编号: 396693
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c2n(C(CC3Cc4c(C3)cccc4)(C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC(n1ccnc1c1nn2c(c1)CNCCC2)(CC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H29N5/c1-23(2,15-17-12-18-6-3-4-7-19(18)13-17)27-11-9-25-22(27)21-14-20-16-24-8-5-10-28(20)26-21/h3-4,6-7,9,11,14,17,24H,5,8,10,12-13,15-16H2,1-2H3
• InChIKey: HMJPQYKLYXPWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-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): 0.6971871
• LogD (pH = 7.4): 2.3261528
• Log P: 3.7752864
• 摩尔折射率: 134.3776 cm^3
• 极化性: 43.853916 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: 2.66
• LOG S: -3.2
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4