4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 539124
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C)CCC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)20-9-13(8-16-20)15(21)18-5-4-6-19-14(10-18)7-12(3)17-19/h7-9,11H,4-6,10H2,1-3H3
• InChIKey: YYNBCNGQGPDAIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5638251
• LogD (pH = 7.4): 0.56461054
• Log P: 0.56462055
• 摩尔折射率: 103.882 cm^3
• 极化性: 30.23477 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.67
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2