1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 475490
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc3c(nc2)CCC3)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1cnc2c(c1)CCC2
• InChI: InChI=1S/C19H22N6/c1-3-15-9-14(11-22-17(15)4-1)13-24-8-6-21-19(24)18-10-16-12-20-5-2-7-25(16)23-18/h6,8-11,20H,1-5,7,12-13H2
• InChIKey: IMOFZUXMRDQCBF-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,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-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): -2.0266883
• LogD (pH = 7.4): 0.203659
• Log P: 1.6721194
• 摩尔折射率: 118.4775 cm^3
• 极化性: 37.406418 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: 0.19
• LOG S: -0.8
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3