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

• ChemBase编号: 853404
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c2n(C3CC(NC(C3)(C)C)(C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC1(C)CC(CC(N1)(C)C)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H30N6/c1-18(2)11-15(12-19(3,4)23-18)24-9-7-21-17(24)16-10-14-13-20-6-5-8-25(14)22-16/h7,9-10,15,20,23H,5-6,8,11-13H2,1-4H3
• InChIKey: DAOSAOCEYPRRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidine
• IUPAC传统名: 2,2,6,6-tetramethyl-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)piperidine
• 别名: 2-[1-(2,2,6,6-tetramethyl-4-piperidinyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9945703
• LogD (pH = 7.4): -2.9845755
• Log P: 1.3217788
• 摩尔折射率: 121.8348 cm^3
• 极化性: 39.607044 Å^3
• 极化表面积: 59.7 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.59
• 极化表面积: 59.7 Å^2
• 可自由旋转的化学键: 2