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

• ChemBase编号: 756373
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCN1CCCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCN1CCCC1
• InChI: InChI=1S/C17H26N6/c1-2-8-21(7-1)9-4-10-22-12-6-19-17(22)16-13-15-14-18-5-3-11-23(15)20-16/h6,12-13,18H,1-5,7-11,14H2
• InChIKey: RWSKVFXNBDGCGC-UHFFFAOYSA-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-[3-(pyrrolidin-1-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(pyrrolidin-1-yl)propyl]imidazole
• 别名: 2-{1-[3-(1-pyrrolidinyl)propyl]-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: 1
• LogD (pH = 5.5): -5.7317805
• LogD (pH = 7.4): -3.1550245
• Log P: 0.768119
• 摩尔折射率: 113.9899 cm^3
• 极化性: 35.919445 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.67
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5