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

• ChemBase编号: 758252
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1CCCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCN1CCCC1
• InChI: InChI=1S/C16H24N6/c1-2-7-20(6-1)10-11-21-9-5-18-16(21)15-12-14-13-17-4-3-8-22(14)19-15/h5,9,12,17H,1-4,6-8,10-11,13H2
• InChIKey: SKBQNHMPHDJCGL-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-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(pyrrolidin-1-yl)ethyl]imidazole
• 别名: 2-{1-[2-(1-pyrrolidinyl)ethyl]-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): -5.6349835
• LogD (pH = 7.4): -2.5849955
• Log P: 0.7081592
• 摩尔折射率: 109.1245 cm^3
• 极化性: 34.076004 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -1.38
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4