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

• ChemBase编号: 340787
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c2n(c3ccc(CN4CCCC4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H26N6/c1-2-11-25(10-1)16-17-4-6-18(7-5-17)26-13-9-23-21(26)20-14-19-15-22-8-3-12-27(19)24-20/h4-7,9,13-14,22H,1-3,8,10-12,15-16H2
• InChIKey: IBRUUUODFQJUBE-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-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazole
• 别名: 2-{1-[4-(1-pyrrolidinylmethyl)phenyl]-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): -4.1353545
• LogD (pH = 7.4): -1.2806829
• Log P: 2.2888699
• 摩尔折射率: 139.745 cm^3
• 极化性: 42.61865 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: 1.68
• LOG S: -2.27
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4