4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-(2-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 762151
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H19N5O2/c1-25-17-6-3-2-5-16(17)23-11-14(9-20-23)18(24)21-7-4-8-22-13-19-10-15(22)12-21/h2-3,5-6,9-11,13H,4,7-8,12H2,1H3
• InChIKey: XPCUONNZDBNJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-(2-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-(2-methoxyphenyl)pyrazole
• 别名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36239812
• LogD (pH = 7.4): 0.80503273
• Log P: 0.8375006
• 摩尔折射率: 94.9927 cm^3
• 极化性: 35.811714 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 0.66
• LOG S: -2.22
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3