3-{5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 544405
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(no2)c2cnccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N8O/c1-3-13(10-19-4-1)17-22-16(27-24-17)12-25-8-6-21-18(25)15-9-14-11-20-5-2-7-26(14)23-15/h1,3-4,6,8-10,20H,2,5,7,11-12H2
• InChIKey: UQHBPCMQWJPPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-(1-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1817412
• LogD (pH = 7.4): -0.483442
• Log P: 0.96746135
• 摩尔折射率: 131.3743 cm^3
• 极化性: 38.16314 Å^3
• 极化表面积: 99.48 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: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.07
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 4