1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 464573
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc3c(nc2)CCC3)ccn1
• Canonical SMILES: C1NCc2n(C1)nc(c2)c1nccn1Cc1cnc2c(c1)CCC2
• InChI: InChI=1S/C18H20N6/c1-2-14-8-13(10-21-16(14)3-1)12-23-6-5-20-18(23)17-9-15-11-19-4-7-24(15)22-17/h5-6,8-10,19H,1-4,7,11-12H2
• InChIKey: RMVOTNCUENUUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3813063
• LogD (pH = 7.4): 1.024753
• Log P: 1.6121597
• 摩尔折射率: 113.6121 cm^3
• 极化性: 35.56341 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -0.37
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3